Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"8-Hy­droxy­quinolinium tri­chlorido­(pyridine-2,6-di­carb­oxy­lic acid-κ3O,N,O′)copper(II) dihydrate","authors":"Yusufjon Eshkobilovich Nazarov ,&nbsp;Khayit Khudainazarovich Turaev ,&nbsp;Jabbor Ruziboevich Suyunov ,&nbsp;Bekmurod Khurramovich Alimnazarov ,&nbsp;Abdusamat Abdujabborovich Rasulov ,&nbsp;Bakhtiyar Tulyaganovich Ibragimov ,&nbsp;Jamshid Mengnorovich Ashurov","doi":"10.1107/S2056989024009186","DOIUrl":"10.1107/S2056989024009186","url":null,"abstract":"<div><div>The title compound, (C₉H₈NO)[CuCl₃(C₇H₅NO₄)]·2H₂O, was synthesized by reacting Cu^II acetate, 8-hy­droxy­quinoline, and pyridine-2,6-di­carb­oxy­lic acid in dilute hydro­chloric acid in a 1:1:1 molar ratio. The Cu^II 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.</div></div><div><div>The title compound, (C₉H₈NO)[CuCl₃(C₇H₅NO₄)]·2H₂O, was prepared by reacting Cu^II 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 Cu^II 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 <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⁺ 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}

{"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 ,&nbsp;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(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 <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 &amp; 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}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl­sulfate monohydrate","authors":"Aldana B. Moroni ,&nbsp;Tiago Bottoso ,&nbsp;Diego F. Lionello ,&nbsp;Daniel R. Vega ,&nbsp;Teodoro S. Kaufman ,&nbsp;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 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.</div></div><div><div>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.</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}

{"title":"Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aqua­bis­(μ3-carba­moyl­cyano­nitro­somethanido)barium] monohydrate] and its thermal decomposition","authors":"Kostiantyn V. Domasevitch ,&nbsp;Ganna A. Senchyk ,&nbsp;Vira V. Ponomarova ,&nbsp;Andrey B. Lysenko ,&nbsp;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(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, <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 CO₂, HCN and H₂O 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}

{"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 ,&nbsp;Dirk Bockfeld ,&nbsp;Peter G. Jones ,&nbsp;Eliza Târcoveanu","doi":"10.1107/S2056989024009095","DOIUrl":"10.1107/S2056989024009095","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The ligands at the Au&lt;sup&gt;I&lt;/sup&gt; atoms are anti­periplanar to each other across the S⋯S vectors. Residues are linked by various contacts of the types C—H⋯&lt;em&gt;X&lt;/em&gt;, &lt;em&gt;E&lt;/em&gt;⋯&lt;em&gt;X&lt;/em&gt; and Br⋯Br.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;During our studies of the oxidation of gold(I) complexes of tri­alkyl­phosphane chalcogenides, general formula &lt;em&gt;R&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;P&lt;em&gt;E&lt;/em&gt;Au&lt;em&gt;X&lt;/em&gt;, (&lt;em&gt;R&lt;/em&gt; = &lt;em&gt;tert&lt;/em&gt;-butyl or isopropyl, &lt;em&gt;E&lt;/em&gt; = S or Se, &lt;em&gt;X&lt;/em&gt; = Cl or Br) with PhICl&lt;sub&gt;2&lt;/sub&gt; or elemental bromine, we have isolated a set of seven mixed-valence by-products, the bis­(tri­alkyl­phosphane chalcogenido)gold(I) tetra­halogenidoaurates(III) [(&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;P&lt;em&gt;E&lt;/em&gt;)&lt;sub&gt;2&lt;/sub&gt;Au]&lt;sup&gt;+&lt;/sup&gt;[Au&lt;em&gt;X&lt;/em&gt;&lt;sub&gt;4&lt;/sub&gt;]&lt;sup&gt;−&lt;/sup&gt;. These corres­pond to the addition of one halogen atom per gold atom of the Au&lt;sup&gt;I&lt;/sup&gt; precursor. Com­pound &lt;strong&gt;1&lt;/strong&gt;, bis­(triiso­propyl­phosphane sulfide)­gold(I) tetra­chlorido­aur­ate(III), [Au(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;21&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;3&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;n&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 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 &lt;strong&gt;2&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane sulfide)­gold(I) tetra­chlorido­aurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 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 &lt;strong&gt;3&lt;/strong&gt;, bis­(tri-&lt;em&gt;tert&lt;/em&gt;-butyl­phosphane sulfide)­gold(I) tetra­chlorido­aurate(III), [Au(C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;27&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sub&gt;3&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 1; both gold atoms lie on inversion centres. Compound &lt;strong&gt;4a&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane sulfide)­gold(I) tetra­bromi­doaurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuBr&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuBr&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;c&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 4; the cation lies on a general position, whereas the gold(III) atoms of the two anions lie on inversion centres. Compound &lt;strong&gt;4b&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane selenide)gold(I) tetra­bromido­aurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PSe)&lt;sub&gt;2&lt;/sub&gt;][AuBr&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PSe)&lt;sub&gt;2&lt;/sub&gt;Au][AuBr&lt;sub&gt;4&lt;/sub&gt;], 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}

{"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 ,&nbsp;Zakaria Benzekri ,&nbsp;Olivier Blacque ,&nbsp;Tuncer Hökelek ,&nbsp;Ahmed Mazzah ,&nbsp;Hassan Cherkaoui ,&nbsp;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, 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 <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}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl-1,2-di­hydro­quinoxalin-2(1H)-one","authors":"Nadeem Abad ,&nbsp;Joel T. Mague ,&nbsp;Camille Kalonji Mubengayi ,&nbsp;Abdulsalam Alsubari ,&nbsp;El Mokhtar Essassi ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989024007746","DOIUrl":"10.1107/S2056989024007746","url":null,"abstract":"<div><p>The di­hydro­quinoxaline unit in the title mol­ecule is not quite planar and the mol­ecule adopts a hairpin conformation due in part to an intra­molecular C—H⋯O hydrogen bond. In the crystal, the polar portions of the mol­ecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C= O⋯π(ring) inter­actions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div><div><p>In the title mol­ecule, C₂₅H₂₉N₅O, the di­hydro­quinoxaline unit is not quite planar (r.m.s. deviation = 0.030 Å) as there is a dihedral angle of 2.69 (3)° between the mean planes of the constituent rings and the mol­ecule adopts a hairpin conformation. In the crystal, the polar portions of the mol­ecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C=O⋯π(ring) inter­actions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 936-941"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922356","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}

{"title":"Crystal structure, Hirshfeld surface analysis, DFT and the mol­ecular docking studies of 3-(2-chloro­acet­yl)-2,4,6,8-tetra­phenyl-3,7-di­azabicyclo­[3.3.1]nonan-9-one","authors":"Sivagnanam Divyabharathi ,&nbsp;Anjalai Ramachandran Karthiga ,&nbsp;Rajans Reshwen Shalo ,&nbsp;Krishnan Rajeswari ,&nbsp;Thankakan Vidhyasagar ,&nbsp;Sivashanmugam Selvanayagam","doi":"10.1107/S2056989024008302","DOIUrl":"10.1107/S2056989024008302","url":null,"abstract":"<div><p>In the bicyclic title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicylco moiety adopt distorted-chair conformations.</p></div><div><p>In the title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 981-985"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150492","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}

{"title":"Crystal structure of (1,4,7,10,13,16-hexa­oxa­cycloocta­decane-κ6O)potassium-μ-oxalato-tri­phenylstannate(IV), the first reported 18-crown-6-stabilized potassium salt of tri­phenyl­oxalatostannate","authors":"Xueqing Song ,&nbsp;William Li ,&nbsp;Yolanda Torres ,&nbsp;Tazena Greaves","doi":"10.1107/S2056989024007758","DOIUrl":"10.1107/S2056989024007758","url":null,"abstract":"<div><p>The single-crystal X-ray structure of [(18-crown-6)K][SnPh₃(ox)] (ox = C₂O₄²⁻) is reported. Integrity between neighboring mol­ecules in the solid state is maintained by an array of C—H⋯O hydrogen bonds and C—H⋯π inter­actions.</p></div><div><p>The title complex, (1,4,7,10,13,16-hexa­oxa­cyclo­octa­decane-1κ⁶<em>O</em>)(μ-oxalato-1κ²<em>O</em>¹,<em>O</em>²:2κ²<em>O</em>^1′,<em>O</em>^2′)triphenyl-2κ³<em>C</em>-potassium(I)tin(IV), [KSn(C₆H₅)₃(C₂O₄)(C₁₂H₂₄O₆)] or K[18-Crown-6][(C₆H₅)₃SnO₄C₂], was synthesized. The complex consists of a potassium cation coordinated to the six oxygen atoms of a crown ether mol­ecule and the two oxygen atoms of the oxalatotri­phenyl­stannate anion. It crystallizes in the monoclinic crystal system within the space group <em>P</em>2₁. The tin atom is coordinated by one chelating oxalate ligand and three phenyl groups, forming a <em>cis</em>-trigonal–bipyramidal geometry around the tin atom. The cations and anions form ion pairs, linked through carbonyl coordination to the potassium atoms. The crystal structure features C—H⋯O hydrogen bonds between the oxygen atoms of the oxalate group and the hydrogen atoms of the phenyl groups, resulting in an infinite chain structure extending along <em>a</em>-axis direction. The primary inter-chain inter­actions are van der Waals forces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 951-955"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150084","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}

{"title":"Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-di­hydro-2H-benzimidazol-2-iminium 3-carb­oxy-4-hy­droxy­benzene­sulfonate","authors":"Salmon Mukhammadiev ,&nbsp;Sarvar Rajabov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Jamshid Ashurov ,&nbsp;Sardor Murodov ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024008557","DOIUrl":"10.1107/S2056989024008557","url":null,"abstract":"<div><div>The asymmetric unit of the title salt comprises two 1,3-di­hydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hy­droxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the mol­ecules inter­act through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding inter­actions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01).</div></div><div><div>The asymmetric unit of the title salt, C₇H₈N₃⁺·C₇H₅O₆S⁻, comprises two 1,3-di­hydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hy­droxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the mol­ecules inter­act through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding inter­actions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01). Hirshfeld surface analysis revealed that H⋯H contacts contribute to most of the crystal packing with 38.9%, followed by H⋯O contacts with 36.2%.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 999-1002"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451492/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379875","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}