Pub Date : 2024-09-01DOI: 10.1107/S205698902400940X
Rao M Uppu , Krishnaveni Chikkula , Soheil Saneei , Sainath Babu , Frank R. Fronczek
The packing of the title hydrated molecular salt features an unusual O—H⋯π interaction.
The title hydrated molecular salt, C19H15N4+·Cl−·2.5H2O, has two triphenyltetrazolium cations, two chloride anions and five water molecules in the asymmetric unit. The cations differ in the conformations of the phenyl rings with respect to the heterocyclic core, most notably for the C-bonded phenyl ring, for which the N—C—C—C torsion angles differ by 36.4 (3)°. This is likely a result of one cation accepting an O—H⋯N hydrogen bond from a water molecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water molecules are involved in centrosymmetric (H2O)2Cl2 rings as well as (H2O)4 chains. An unusual O—H⋯π interaction and weak C—H⋯O and C—H⋯Cl hydrogen bonds are also observed.
{"title":"Structure of 2,3,5-triphenyltetrazol-3-ium chloride hemipentahydrate","authors":"Rao M Uppu , Krishnaveni Chikkula , Soheil Saneei , Sainath Babu , Frank R. Fronczek","doi":"10.1107/S205698902400940X","DOIUrl":"10.1107/S205698902400940X","url":null,"abstract":"<div><div>The packing of the title hydrated molecular salt features an unusual O—H⋯π interaction.</div></div><div><div>The title hydrated molecular salt, C<sub>19</sub>H<sub>15</sub>N<sub>4</sub><sup>+</sup>·Cl<sup>−</sup>·2.5H<sub>2</sub>O, has two triphenyltetrazolium cations, two chloride anions and five water molecules in the asymmetric unit. The cations differ in the conformations of the phenyl rings with respect to the heterocyclic core, most notably for the C-bonded phenyl ring, for which the N—C—C—C torsion angles differ by 36.4 (3)°. This is likely a result of one cation accepting an O—H⋯N hydrogen bond from a water molecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water molecules are involved in centrosymmetric (H<sub>2</sub>O)<sub>2</sub>Cl<sub>2</sub> rings as well as (H<sub>2</sub>O)<sub>4</sub> chains. An unusual O—H⋯π interaction and weak C—H⋯O and C—H⋯Cl hydrogen bonds are also observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1097-1100"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451482/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024007552
K. R. Jeyashri , G. Logeshwari , U. Rajapandiyan , K. Sivakumar , S. Selvanayagam , H. Manikandan , K. Kaviyarasu
In the title compound, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benzyloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π interactions link the molecules, forming C(15) chains propagating along [101].
In the title compound, C31H28O4, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benzyloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π interactions link the molecules. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, which showed a breakdown into H⋯H (49.8%), H⋯C/C⋯H (33.8%) and H⋯O/O⋯H (13.6%) interactions with other types making negligible contributions.
{"title":"Synthesis and crystal structure of (2E)-1-[3,5-bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one","authors":"K. R. Jeyashri , G. Logeshwari , U. Rajapandiyan , K. Sivakumar , S. Selvanayagam , H. Manikandan , K. Kaviyarasu","doi":"10.1107/S2056989024007552","DOIUrl":"10.1107/S2056989024007552","url":null,"abstract":"<div><p>In the title compound, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benzyloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π interactions link the molecules, forming <em>C</em>(15) chains propagating along [101].</p></div><div><p>In the title compound, C<sub>31</sub>H<sub>28</sub>O<sub>4</sub>, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benzyloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π interactions link the molecules. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, which showed a breakdown into H⋯H (49.8%), H⋯C/C⋯H (33.8%) and H⋯O/O⋯H (13.6%) interactions with other types making negligible contributions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 913-915"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024007515
Manuel Stapf , Venugopal Rao Miyyapuram , Wilhelm Seichter , Monika Mazik
In the crystal structure of the title compound, C26H36N2O4, the tripodal molecule adopts a conformation in which the substituents attached to the central benzene ring are arranged in an alternating order above and below the ring plane.
In the crystal structure of the title compound, C26H36N2O4, the tripodal molecule exists in a conformation in which the substituents attached to the central arene ring are arranged in an alternating order above and below the ring plane. The heterocyclic unit is inclined at an angle of 79.6 (1)° with respect to the plane of the benzene ring. In the crystal, the molecules are connected via N—H⋯O bonds, forming infinite supramolecular strands. Interstrand association involves weak C—H⋯O and C—H⋯π interactions, with the pyridine ring acting as an acceptor in the latter case.
{"title":"Synthesis and crystal structure of 1,3-bis(acetoxymethyl)-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene","authors":"Manuel Stapf , Venugopal Rao Miyyapuram , Wilhelm Seichter , Monika Mazik","doi":"10.1107/S2056989024007515","DOIUrl":"10.1107/S2056989024007515","url":null,"abstract":"<div><p>In the crystal structure of the title compound, C<sub>26</sub>H<sub>36</sub>N<sub>2</sub>O<sub>4</sub>, the tripodal molecule adopts a conformation in which the substituents attached to the central benzene ring are arranged in an alternating order above and below the ring plane.</p></div><div><p>In the crystal structure of the title compound, C<sub>26</sub>H<sub>36</sub>N<sub>2</sub>O<sub>4</sub>, the tripodal molecule exists in a conformation in which the substituents attached to the central arene ring are arranged in an alternating order above and below the ring plane. The heterocyclic unit is inclined at an angle of 79.6 (1)° with respect to the plane of the benzene ring. In the crystal, the molecules are connected <em>via</em> N—H⋯O bonds, forming infinite supramolecular strands. Interstrand association involves weak C—H⋯O and C—H⋯π interactions, with the pyridine ring acting as an acceptor in the latter case.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 947-950"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024009216
Mickey Vinodh , Talal F. Al-Azemi
The crystal structure of an A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene that encapsulates an adiponitrile molecule in its cavity is reported and the supramolecular features of this inclusion complex are discussed.
A host–guest supramolecular inclusion complex was obtained from the co-crystallization of A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene (PilButBrOH) with adiponitrile (ADN), C47H53.18Br0.82O10·C6H8N2. The adiponitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host via multiple C—H⋯O and C—H⋯π interactions. Both functional groups on the macrocyclic rim are engaged in supramolecular interactions with an adjacent inclusion complex via hydrogen-bonding (O—H⋯N or C—H⋯Br) interactions, resulting in the formation of a supramolecular dimer in the crystal structure.
{"title":"Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene","authors":"Mickey Vinodh , Talal F. Al-Azemi","doi":"10.1107/S2056989024009216","DOIUrl":"10.1107/S2056989024009216","url":null,"abstract":"<div><div>The crystal structure of an A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene that encapsulates an adiponitrile molecule in its cavity is reported and the supramolecular features of this inclusion complex are discussed.</div></div><div><div>A host–guest supramolecular inclusion complex was obtained from the co-crystallization of A1/A2-bromobutoxy-hydroxy difunctionalized pillar[5]arene (<strong>PilButBrOH</strong>) with adiponitrile (<strong>ADN</strong>), C<sub>47</sub>H<sub>53.18</sub>Br<sub>0.82</sub>O<sub>10</sub>·C<sub>6</sub>H<sub>8</sub>N<sub>2</sub>. The adiponitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host <em>via</em> multiple C—H⋯O and C—H⋯π interactions. Both functional groups on the macrocyclic rim are engaged in supramolecular interactions with an adjacent inclusion complex <em>via</em> hydrogen-bonding (O—H⋯N or C—H⋯Br) interactions, resulting in the formation of a supramolecular dimer in the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1069-1074"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451480/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was synthesized by reacting CuII acetate, 8-hydroxyquinoline, and pyridine-2,6-dicarboxylic acid in dilute hydrochloric acid in a 1:1:1 molar ratio. The CuII atom exhibits a distorted octahedral geometry coordinated by the H2pydc ligand and chloride atoms. In the crystal structure, various hydrogen bonds and weak interactions lead to the formation of a three-dimensional network.
The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was prepared by reacting CuII acetate dihydrate, solid 8-hydroxyquinoline (8-HQ), and solid pyridine-2,6-dicarboxylic acid (H2pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydrochloric acid. The CuII atom exhibits a distorted CuO2NCl3 octahedral geometry, coordinating two oxygen atoms and one nitrogen atom from the tridentate H2pydc ligand and three chloride atoms; the nitrogen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a cis configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ+ as a counter-ion and two uncoordinated water molecules. The crystal structure features strong O—H⋯O and O—H⋯Cl hydrogen bonds as well as weak interactions including C—H⋯O, C—H⋯Cl, Cu—Cl⋯π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H⋯Cl/Cl⋯H interactions, contributing 40.3% for the anion. Weak H⋯H contacts contribute 13.2% for the cation and 28.6% for the anion.
{"title":"8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-κ3O,N,O′)copper(II) dihydrate","authors":"Yusufjon Eshkobilovich Nazarov , Khayit Khudainazarovich Turaev , Jabbor Ruziboevich Suyunov , Bekmurod Khurramovich Alimnazarov , Abdusamat Abdujabborovich Rasulov , Bakhtiyar Tulyaganovich Ibragimov , Jamshid Mengnorovich Ashurov","doi":"10.1107/S2056989024009186","DOIUrl":"10.1107/S2056989024009186","url":null,"abstract":"<div><div>The title compound, (C<sub>9</sub>H<sub>8</sub>NO)[CuCl<sub>3</sub>(C<sub>7</sub>H<sub>5</sub>NO<sub>4</sub>)]·2H<sub>2</sub>O, was synthesized by reacting Cu<sup>II</sup> acetate, 8-hydroxyquinoline, and pyridine-2,6-dicarboxylic acid in dilute hydrochloric acid in a 1:1:1 molar ratio. The Cu<sup>II</sup> atom exhibits a distorted octahedral geometry coordinated by the H<sub>2</sub>pydc ligand and chloride atoms. In the crystal structure, various hydrogen bonds and weak interactions lead to the formation of a three-dimensional network.</div></div><div><div>The title compound, (C<sub>9</sub>H<sub>8</sub>NO)[CuCl<sub>3</sub>(C<sub>7</sub>H<sub>5</sub>NO<sub>4</sub>)]·2H<sub>2</sub>O, was prepared by reacting Cu<sup>II</sup> acetate dihydrate, solid 8-hydroxyquinoline (8-HQ), and solid pyridine-2,6-dicarboxylic acid (H<sub>2</sub>pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydrochloric acid. The Cu<sup>II</sup> atom exhibits a distorted CuO<sub>2</sub>NCl<sub>3</sub> octahedral geometry, coordinating two oxygen atoms and one nitrogen atom from the tridentate H<sub>2</sub>pydc ligand and three chloride atoms; the nitrogen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a <em>cis</em> configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ<sup>+</sup> as a counter-ion and two uncoordinated water molecules. The crystal structure features strong O—H⋯O and O—H⋯Cl hydrogen bonds as well as weak interactions including C—H⋯O, C—H⋯Cl, Cu—Cl⋯π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H⋯Cl/Cl⋯H interactions, contributing 40.3% for the anion. Weak H⋯H contacts contribute 13.2% for the cation and 28.6% for the anion.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1049-1053"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451499/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024009174
Christian Näther , Inke Jess
In the crystal structure of the title compound, the copper cations are each tetrahedrally coordinated by two 2–3-dimethylpyrazine ligands and two chloride anions and linked into dinuclear units that are further connected into layers by bridging 2,3-dimethylpyrazine ligands.
Reaction of copper(I)chloride with 2,3-dimethylpyrazine in ethanol leads to the formation of the title compound, poly[[μ-chlorido-μ-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate], {[CuCl(C6H8N2)]·0.5C2H5OH}n or CuCl(2,3-dimethylpyrazine) ethanol hemisolvate. Its asymmetric unit consists of two crystallographically independent copper cations, two chloride anions and two 2,3-dimethylpyrazine ligands as well as one ethanol solvate molecule in general positions. The ethanol molecule is disordered and was refined using a split model. The methyl H atoms of the 2,3-dimethylpyrazine ligands are also disordered and were refined in two orientations rotated by 60° relative to each other. In the crystal structure, each copper cation is tetrahedrally coordinated by two N atoms of two bridging 2,3-dimethylpyrazine ligands and two μ-1,1-bridging chloride anions. Each of the two copper cations are linked by pairs of bridging chloride anions into dinuclear units that are further linked into layers via bridging 2,3-dimethylpyrazine coligands. These layers are stacked in such a way that channels are formed in which the disordered solvent molecules are located. The topology of this network is completely different from that observed in the two polymorphic modifications of CuCl(2,3-dimethylpyrazine) reported in the literature [Jess & Näther (2006). Inorg. Chem.45, 7446–7454]. Powder X-ray diffraction measurements reveal that the title compound is unstable and transforms immediately into an unknown crystalline phase.
氯化铜(I)与 2,3-二甲基吡嗪在乙醇中反应生成了标题化合物，即聚[[μ-氯-μ-(2,3-二甲基吡嗪)-铜(I)]乙醇半溶液酸盐]，{[CuCl(C6H8N2)]-0.5C2H5OH} n 或 CuCl（2,3-二甲基吡嗪）乙醇半溶液酸盐。它的不对称单元由两个晶体学上独立的铜阳离子、两个氯阴离子、两个 2,3-二甲基吡嗪配体以及一个一般位置的乙醇溶解分子单元组成。乙醇分子单元是无序的，采用分裂模型进行了细化。2,3-二甲基吡嗪配体的甲基 H 原子也是无序的，并以两个相对旋转 60° 的方向进行了细化。在晶体结构中，每个铜阳离子都由两个桥接的 2,3-二甲基吡嗪配体的两个 N 原子和两个μ-1,1-桥接的氯阴离子四面体配位。每两个铜阳离子通过成对的桥接氯阴离子连接成双核单元，再通过桥接 2,3-二甲基吡嗪配体连接成层。这些层的堆叠方式形成了通道，而无序的溶剂分子则位于通道中。该网络的拓扑结构与文献 [Jess & Näther (2006). Inorg. Chem. 45, 7446-7454] 中报道的 CuCl（2,3-二甲基吡嗪）的两种多晶型修饰物中观察到的拓扑结构完全不同。粉末 X 射线衍射测量显示，标题化合物并不稳定，会立即转变为未知的结晶相。
{"title":"Synthesis and crystal structure of poly[[μ-chlorido-μ-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate], which shows a new isomeric CuCl(2,3-dimethylpyrazine) network","authors":"Christian Näther , Inke Jess","doi":"10.1107/S2056989024009174","DOIUrl":"10.1107/S2056989024009174","url":null,"abstract":"<div><div>In the crystal structure of the title compound, the copper cations are each tetrahedrally coordinated by two 2–3-dimethylpyrazine ligands and two chloride anions and linked into dinuclear units that are further connected into layers by bridging 2,3-dimethylpyrazine ligands.</div></div><div><div>Reaction of copper(I)chloride with 2,3-dimethylpyrazine in ethanol leads to the formation of the title compound, poly[[μ-chlorido-μ-(2,3-dimethylpyrazine)-copper(I)] ethanol hemisolvate], {[CuCl(C<sub>6</sub>H<sub>8</sub>N<sub>2</sub>)]·0.5C<sub>2</sub>H<sub>5</sub>OH}<sub>n</sub> or CuCl(2,3-dimethylpyrazine) ethanol hemisolvate. Its asymmetric unit consists of two crystallographically independent copper cations, two chloride anions and two 2,3-dimethylpyrazine ligands as well as one ethanol solvate molecule in general positions. The ethanol molecule is disordered and was refined using a split model. The methyl H atoms of the 2,3-dimethylpyrazine ligands are also disordered and were refined in two orientations rotated by 60° relative to each other. In the crystal structure, each copper cation is tetrahedrally coordinated by two N atoms of two bridging 2,3-dimethylpyrazine ligands and two μ-1,1-bridging chloride anions. Each of the two copper cations are linked by pairs of bridging chloride anions into dinuclear units that are further linked into layers <em>via</em> bridging 2,3-dimethylpyrazine coligands. These layers are stacked in such a way that channels are formed in which the disordered solvent molecules are located. The topology of this network is completely different from that observed in the two polymorphic modifications of CuCl(2,3-dimethylpyrazine) reported in the literature [Jess & Näther (2006). <em>Inorg. Chem.</em><strong>45</strong>, 7446–7454]. Powder X-ray diffraction measurements reveal that the title compound is unstable and transforms immediately into an unknown crystalline phase.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1059-1063"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451487/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024009204
Aldana B. Moroni , Tiago Bottoso , Diego F. Lionello , Daniel R. Vega , Teodoro S. Kaufman , Natalia L. Calvo
The title molecular salt was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methylsulfate anion) and intermolecular N—H⋯N interactions involving the sulfonamide and isoxazole nitrogen atoms, link the components into a tri-dimensional network, which also features face-to-face π–π interactions between the phenyl rings of adjacent molecules.
The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methylsulfate anion) and intermolecular N—H⋯N interactions involving the sulfonamide and isoxazole nitrogen atoms, link the components into a tri-dimensional network, additional cohesion being provided by face-to-face π–π interactions between the phenyl rings of adjacent molecules. A Hirshfeld surface analysis was used to verify the contributions of the different intermolecular interactions, showing that the three most important contributions for the crystal packing are from H⋯O (54.1%), H⋯H (29.2%) and H⋯N (5.0%) interactions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methylsulfate monohydrate","authors":"Aldana B. Moroni , Tiago Bottoso , Diego F. Lionello , Daniel R. Vega , Teodoro S. Kaufman , Natalia L. Calvo","doi":"10.1107/S2056989024009204","DOIUrl":"10.1107/S2056989024009204","url":null,"abstract":"<div><div>The title molecular salt was prepared by the reaction of sulfamethoxazole and H<sub>2</sub>SO<sub>4</sub> in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methylsulfate anion) and intermolecular N—H⋯N interactions involving the sulfonamide and isoxazole nitrogen atoms, link the components into a tri-dimensional network, which also features face-to-face π–π interactions between the phenyl rings of adjacent molecules.</div></div><div><div>The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C<sub>10</sub>H<sub>12</sub>N<sub>3</sub>O<sub>3</sub>S<sup>+</sup>·CH<sub>3</sub>O<sub>4</sub>S<sup>−</sup>·H<sub>2</sub>O, was prepared by the reaction of sulfamethoxazole and H<sub>2</sub>SO<sub>4</sub> in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methylsulfate anion) and intermolecular N—H⋯N interactions involving the sulfonamide and isoxazole nitrogen atoms, link the components into a tri-dimensional network, additional cohesion being provided by face-to-face π–π interactions between the phenyl rings of adjacent molecules. A Hirshfeld surface analysis was used to verify the contributions of the different intermolecular interactions, showing that the three most important contributions for the crystal packing are from H⋯O (54.1%), H⋯H (29.2%) and H⋯N (5.0%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1064-1068"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451484/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024008375
Kostiantyn V. Domasevitch , Ganna A. Senchyk , Vira V. Ponomarova , Andrey B. Lysenko , Harald Krautscheid
A new alkaline earth metal three-dimensional polar MOF structure in barium carbamoylcyanonitrosomethanide is governed by bridging coordination of the nitroso- and aqua O-atoms, which support a face-sharing connection of coordination polyhedra.
In the structure of the title salt, {[Ba(μ3-C3H2N3O2)2(μ-H2O)(H2O)]·H2O}n, the barium ion and all three oxygen atoms of the water molecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water molecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coordination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, via μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions via carbonyl-O atoms occupying two out of the three cap positions. The solvate water molecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoylcyanonitrosomethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation sit). It suggests that small resonance-stabilized cyanonitroso anions can be utilized as bridging ligands for the supramolecular synthesis of MOF solids. Such an outcome may be anticipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO2, HCN and H2O at 558 K.
{"title":"Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aquabis(μ3-carbamoylcyanonitrosomethanido)barium] monohydrate] and its thermal decomposition","authors":"Kostiantyn V. Domasevitch , Ganna A. Senchyk , Vira V. Ponomarova , Andrey B. Lysenko , Harald Krautscheid","doi":"10.1107/S2056989024008375","DOIUrl":"10.1107/S2056989024008375","url":null,"abstract":"<div><p>A new alkaline earth metal three-dimensional polar MOF structure in barium carbamoylcyanonitrosomethanide is governed by bridging coordination of the nitroso- and aqua O-atoms, which support a face-sharing connection of coordination polyhedra.</p></div><div><p>In the structure of the title salt, {[Ba(μ<sub>3</sub>-C<sub>3</sub>H<sub>2</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>(μ-H<sub>2</sub>O)(H<sub>2</sub>O)]·H<sub>2</sub>O}<sub>n</sub>, the barium ion and all three oxygen atoms of the water molecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water molecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coordination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, <em>via</em> μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions <em>via</em> carbonyl-O atoms occupying two out of the three cap positions. The solvate water molecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoylcyanonitrosomethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation <strong>sit</strong>). It suggests that small resonance-stabilized cyanonitroso anions can be utilized as bridging ligands for the supramolecular synthesis of MOF solids. Such an outcome may be anticipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO<sub>2</sub>, HCN and H<sub>2</sub>O at 558 K.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 986-992"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1107/S2056989024009095
Daniel Upmann , Dirk Bockfeld , Peter G. Jones , Eliza Târcoveanu
<div><div>The ligands at the Au<sup>I</sup> atoms are antiperiplanar to each other across the S⋯S vectors. Residues are linked by various contacts of the types C—H⋯<em>X</em>, <em>E</em>⋯<em>X</em> and Br⋯Br.</div></div><div><div>During our studies of the oxidation of gold(I) complexes of trialkylphosphane chalcogenides, general formula <em>R</em><sup>1</sup><em>R</em><sup>2</sup><em>R</em><sup>3</sup>P<em>E</em>Au<em>X</em>, (<em>R</em> = <em>tert</em>-butyl or isopropyl, <em>E</em> = S or Se, <em>X</em> = Cl or Br) with PhICl<sub>2</sub> or elemental bromine, we have isolated a set of seven mixed-valence by-products, the bis(trialkylphosphane chalcogenido)gold(I) tetrahalogenidoaurates(III) [(<em>R</em><sup>1</sup><em>R</em><sup>2</sup><em>R</em><sup>3</sup>P<em>E</em>)<sub>2</sub>Au]<sup>+</sup>[Au<em>X</em><sub>4</sub>]<sup>−</sup>. These correspond to the addition of one halogen atom per gold atom of the Au<sup>I</sup> precursor. Compound <strong>1</strong>, bis(triisopropylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>9</sub>H<sub>21</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>i</sup>Pr<sub>3</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>2<sub>1</sub>/<em>n</em> with <em>Z</em> = 4; the gold(I) atoms of the two cations lie on twofold rotation axes, and the gold(III) atoms of the two anions lie on inversion centres. Compound <strong>2</strong>, bis(<em>tert</em>-butyldiisopropylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>1 with <em>Z</em> = 4; the asymmetric unit contains two cations and two anions with no imposed symmetry. A least-squares fit of the two cations gave an r.m.s. deviation of 0.19 Å. Compound <strong>3</strong>, bis(tri-<em>tert</em>-butylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>12</sub>H<sub>27</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>t</sup>Bu<sub>3</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>1 with <em>Z</em> = 1; both gold atoms lie on inversion centres. Compound <strong>4a</strong>, bis(<em>tert</em>-butyldiisopropylphosphane sulfide)gold(I) tetrabromidoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PS)<sub>2</sub>][AuBr<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PS)<sub>2</sub>Au][AuBr<sub>4</sub>], crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4; the cation lies on a general position, whereas the gold(III) atoms of the two anions lie on inversion centres. Compound <strong>4b</strong>, bis(<em>tert</em>-butyldiisopropylphosphane selenide)gold(I) tetrabromidoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PSe)<sub>2</sub>][AuBr<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PSe)<sub>2</sub>Au][AuBr<sub>4</sub>], i
在研究通式为 R 1 R 2 R 3PEAuX 的三烷基膦烷基瑀金（I）络合物（R = 叔丁基或异丙基，E = S 或 Se）与 PhICl2 或元素溴的氧化反应过程中，我们分离出了一组七种混合价副产物，即双（三烷基膦烷基瑀金）络合物、X = Cl 或 Br）与 PhICl2 或元素溴反应，我们分离出了一组七价混合副产物，即双（三烷基膦酰基）金（I）四卤代金酸盐（III）[(R 1 R 2 R 3PE)2Au]+[AuX 4]-。这与 AuI 前体中每个金原子添加一个卤原子有关。化合物 1，双（三异丙基硫化膦）-金（I）四氯化物-金酸酯（III），[Au(C9H21PS)2][AuCl4] 或 [( i Pr3PS)2Au][AuCl4] 结晶于空间群 P21/n，Z = 4；两个阳离子的金（I）原子位于两倍旋转轴上，两个阴离子的金（III）原子位于反转中心。化合物 2，即双（叔丁基-二异丙基-硫化膦）-金（I）四氯化物-牛磺酸（III），[Au(C10H23PS)2][AuCl4] 或 [( t Bu i Pr2PS)2Au][AuCl4] 结晶于空间群 P1，Z = 4；不对称单元包含两个阳离子和两个阴离子，没有外加对称性。两个阳离子的最小二乘法拟合得出的 r.m.s. 偏差为 0.19 Å。化合物 3，双（三叔丁基硫化膦）-金（I）四氯金酸（III），[Au(C12H27PS)2][AuCl4] 或 [( t Bu3PS)2Au][AuCl4] 结晶于空间群 P1，Z = 1；两个金原子都位于反转中心。化合物 4a，双（叔丁基-二异丙基-硫化膦）-金（I）四溴-月桂酸（III），[Au(C10H23PS)2][AuBr4] 或 [( t Bu i Pr2PS)2Au][AuBr4] 结晶于空间群 P21/c，Z = 4；阳离子位于一般位置，而两个阴离子的金（III）原子位于反转中心。化合物 4b，即双-(叔丁基-二异丙基-膦硒化物)金(I)四溴-牛磺酸盐(III)，[Au(C10H23PSe)2][AuBr4] 或 [( t Bu i Pr2PSe)2Au][AuBr4] 与 4a 是同种异构体。化合物 5a，双-(三叔丁基硫化膦)-金(I)四溴-牛磺酸盐(III)，[Au(C12H27PS)2][AuBr4] 或 [( t Bu3PS)2Au][AuBr4] 与化合物 4a 同型。化合物 5a，双-(三叔丁基硫化膦)-金(I)四溴-牛磺酸盐(III)，[Au(C12H27PS)2][AuBr4] 或 [( t Bu3PS)2Au][AuBr4] 结晶于空间群 P1，Z = 1；两个金原子都位于反转中心。化合物 5b，即双(三叔丁基膦硒)金(I)四溴-牛磺酸盐(III)，[Au(C12H27PSe)2][AuBr4] 或 [( t Bu3PSe)2Au][AuBr4] 与 5a 同型。所有 AuI 原子均为线性配位，所有 AuIII 原子均呈现方形平面配位环境。AuI 原子上的配体在 S⋯S 轴上相互反全平面。分子内存在一些短的 H⋯Au 和 H⋯E 接触。平均键长（埃）为P-S = 2.0322，P-Se = 2.1933，S-Au = 2.2915，Se-Au = 2.4037。1 的复杂三维堆积涉及两个短的 C-Hmethine⋯Cl 接触（以及一些稍长的接触）。就 2 而言，四个 C-Hmethine⋯Cl 相互作用产生了平行于 c 轴的 "之 "字形残基链。此外，还可以观察到一个 S⋯Cl 接触点，该接触点可被称为 "缩醛键"。3 的堆积是三维的，但可以分解成两层结构，每层结构都涉及一个 S⋯Cl 接触点和一个 H⋯Cl 接触点。对于溴化衍生物 4a/b 和 5a/b，阴离子的松散结合构成了堆积模式的一部分。对于所有这四种化合物来说，它们都与 E⋯Br 触点结合在一起，形成平行于 ab 平面的层。
{"title":"Crystal structures of seven mixed-valence gold compounds of the form [(R1R2R3PE)2AuI]+[AuIIIX4]− (R = tert-butyl or isopropyl, E = S or Se, and X = Cl or Br)","authors":"Daniel Upmann , Dirk Bockfeld , Peter G. Jones , Eliza Târcoveanu","doi":"10.1107/S2056989024009095","DOIUrl":"10.1107/S2056989024009095","url":null,"abstract":"<div><div>The ligands at the Au<sup>I</sup> atoms are antiperiplanar to each other across the S⋯S vectors. Residues are linked by various contacts of the types C—H⋯<em>X</em>, <em>E</em>⋯<em>X</em> and Br⋯Br.</div></div><div><div>During our studies of the oxidation of gold(I) complexes of trialkylphosphane chalcogenides, general formula <em>R</em><sup>1</sup><em>R</em><sup>2</sup><em>R</em><sup>3</sup>P<em>E</em>Au<em>X</em>, (<em>R</em> = <em>tert</em>-butyl or isopropyl, <em>E</em> = S or Se, <em>X</em> = Cl or Br) with PhICl<sub>2</sub> or elemental bromine, we have isolated a set of seven mixed-valence by-products, the bis(trialkylphosphane chalcogenido)gold(I) tetrahalogenidoaurates(III) [(<em>R</em><sup>1</sup><em>R</em><sup>2</sup><em>R</em><sup>3</sup>P<em>E</em>)<sub>2</sub>Au]<sup>+</sup>[Au<em>X</em><sub>4</sub>]<sup>−</sup>. These correspond to the addition of one halogen atom per gold atom of the Au<sup>I</sup> precursor. Compound <strong>1</strong>, bis(triisopropylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>9</sub>H<sub>21</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>i</sup>Pr<sub>3</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>2<sub>1</sub>/<em>n</em> with <em>Z</em> = 4; the gold(I) atoms of the two cations lie on twofold rotation axes, and the gold(III) atoms of the two anions lie on inversion centres. Compound <strong>2</strong>, bis(<em>tert</em>-butyldiisopropylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>1 with <em>Z</em> = 4; the asymmetric unit contains two cations and two anions with no imposed symmetry. A least-squares fit of the two cations gave an r.m.s. deviation of 0.19 Å. Compound <strong>3</strong>, bis(tri-<em>tert</em>-butylphosphane sulfide)gold(I) tetrachloridoaurate(III), [Au(C<sub>12</sub>H<sub>27</sub>PS)<sub>2</sub>][AuCl<sub>4</sub>] or [(<sup>t</sup>Bu<sub>3</sub>PS)<sub>2</sub>Au][AuCl<sub>4</sub>], crystallizes in space group <em>P</em>1 with <em>Z</em> = 1; both gold atoms lie on inversion centres. Compound <strong>4a</strong>, bis(<em>tert</em>-butyldiisopropylphosphane sulfide)gold(I) tetrabromidoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PS)<sub>2</sub>][AuBr<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PS)<sub>2</sub>Au][AuBr<sub>4</sub>], crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4; the cation lies on a general position, whereas the gold(III) atoms of the two anions lie on inversion centres. Compound <strong>4b</strong>, bis(<em>tert</em>-butyldiisopropylphosphane selenide)gold(I) tetrabromidoaurate(III), [Au(C<sub>10</sub>H<sub>23</sub>PSe)<sub>2</sub>][AuBr<sub>4</sub>] or [(<sup>t</sup>Bu<sup>i</sup>Pr<sub>2</sub>PSe)<sub>2</sub>Au][AuBr<sub>4</sub>], i","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1087-1096"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451493/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the title molecule, the benzimidazole moiety is oriented almost perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a network structure.
The benzimidazole moiety in the title molecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a network structure. There are no π–π interactions present but two weak C—H⋯π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.
{"title":"Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one","authors":"Zakaria El Atrassi , Zakaria Benzekri , Olivier Blacque , Tuncer Hökelek , Ahmed Mazzah , Hassan Cherkaoui , Nada Kheira Sebbar","doi":"10.1107/S2056989024008703","DOIUrl":"10.1107/S2056989024008703","url":null,"abstract":"<div><div>In the title molecule, the benzimidazole moiety is oriented almost perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a network structure.</div></div><div><div>The benzimidazole moiety in the title molecule, C<sub>19</sub>H<sub>25</sub>N<sub>5</sub>O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a network structure. There are no π–π interactions present but two weak C—H⋯π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated <em>via</em> the dispersion energy contributions in the title compound.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1075-1080"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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