Pub Date : 2025-09-01DOI: 10.1107/S2056989025007108
Malte Sellin , Susanne Margot Rupf , Moritz Malischewski
Tetracyanoquinodimethane (TCNQ - C12H4N4) can be doubly protonated by the superacid HF/AsF5 to give crystals of [C12H6N4]2+[AsF6]−2.
The structure of 2-[4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanebis(nitrilium) bis(hexafluoridoarsenate), C12H6N42+·2AsF6−, has orthorhombic (Cmce) symmetry. The compound exhibits a layer structure, which is formed by hydrogen bonds between the semi-protonated nitrile groups. Unexpectedly, no H⋯F contacts are observed. Instead, the [AsF6]− anions show C⋯F contacts to the positively polarized carbon atoms of the dication with distances in the range 2.871 (2)–3.154 (2) Å.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2−","authors":"Malte Sellin , Susanne Margot Rupf , Moritz Malischewski","doi":"10.1107/S2056989025007108","DOIUrl":"10.1107/S2056989025007108","url":null,"abstract":"<div><div>Tetracyanoquinodimethane (TCNQ - C<sub>12</sub>H<sub>4</sub>N<sub>4</sub>) can be doubly protonated by the superacid HF/AsF<sub>5</sub> to give crystals of [C<sub>12</sub>H<sub>6</sub>N<sub>4</sub>]<sup>2+</sup>[AsF<sub>6</sub>]<sup>−</sup><sub>2</sub>.</div></div><div><div>The structure of 2-[4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanebis(nitrilium) bis(hexafluoridoarsenate), C<sub>12</sub>H<sub>6</sub>N<sub>4</sub><sup>2+</sup>·2AsF<sub>6</sub><sup>−</sup>, has orthorhombic (<em>Cmce</em>) symmetry. The compound exhibits a layer structure, which is formed by hydrogen bonds between the semi-protonated nitrile groups. Unexpectedly, no H⋯F contacts are observed. Instead, the [AsF<sub>6</sub>]<sup>−</sup> anions show C⋯F contacts to the positively polarized carbon atoms of the dication with distances in the range 2.871 (2)–3.154 (2) Å.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 840-843"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title salt features BO4 tetrahedra at the centre of [B(C3H2O4)2]− anions.
In the title salt, NH4+·[B(C3H2O4)2]−, the boron atom is chelated by two malonate ligands in a bidentate fashion, resulting in a BO4 tetrahedron with both chelate rings adopting shallow boat conformations. The extended structure features five N—H⋯O and three C—H⋯O hydrogen bonds, accounting for approximately 69.9% of the total intermolecular interactions.
{"title":"Synthesis and structure of ammonium bis(malonato)borate","authors":"Gokila Govindharajan , Ramachandra Raja Chidambaram , Gnanasheela Uthamaselvan , Kalaiarasi Iyathurai , Kamatchi Karthikeyan , Sampath Natarajan","doi":"10.1107/S2056989025007169","DOIUrl":"10.1107/S2056989025007169","url":null,"abstract":"<div><div>The title salt features BO<sub>4</sub> tetrahedra at the centre of [B(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>]<sup>−</sup> anions.</div></div><div><div>In the title salt, NH<sub>4</sub><sup>+</sup>·[B(C<sub>3</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>]<sup>−</sup>, the boron atom is chelated by two malonate ligands in a bidentate fashion, resulting in a BO<sub>4</sub> tetrahedron with both chelate rings adopting shallow boat conformations. The extended structure features five N—H⋯O and three C—H⋯O hydrogen bonds, accounting for approximately 69.9% of the total intermolecular interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 849-852"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025007406
James A. Kaduk , Sunil Kumar Rai
The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.
The crystal structure of entinostat Form B, C21H20N4O3, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group Pna21 and the crystal structure consists of interlocking layers of entinostat molecules parallel to the bc plane. A strong N—H⋯N hydrogen bond links the molecules into zigzag chains propagating along the b-axis direction. The graph set for this pattern is C11(8). Two N—H⋯O hydrogen bonds link the molecules along the c-axis direction. The graph sets for this pattern are C11(4) and C11(7).
{"title":"Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques","authors":"James A. Kaduk , Sunil Kumar Rai","doi":"10.1107/S2056989025007406","DOIUrl":"10.1107/S2056989025007406","url":null,"abstract":"<div><div>The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.</div></div><div><div>The crystal structure of entinostat Form B, C<sub>21</sub>H<sub>20</sub>N<sub>4</sub>O<sub>3</sub>, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group <em>Pna</em>2<sub>1</sub> and the crystal structure consists of interlocking layers of entinostat molecules parallel to the <em>bc</em> plane. A strong N—H⋯N hydrogen bond links the molecules into zigzag chains propagating along the <em>b</em>-axis direction. The graph set for this pattern is <em>C</em><sup>1</sup><sub>1</sub>(8). Two N—H⋯O hydrogen bonds link the molecules along the <em>c</em>-axis direction. The graph sets for this pattern are <em>C</em><sup>1</sup><sub>1</sub>(4) and <em>C</em><sup>1</sup><sub>1</sub>(7).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 865-869"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
An investigation is reported of the synthesis and crystal structure of 4-benzyl-4-pentylmorpholin-4-ium chloride
The reaction of N-pentylmorpholine with benzyl chloride resulted in the title compound, C16H26ClNO, which crystallizes in the orthorhombic space group Pna21 with Z = 4. In the crystal, the chloride ions are surrounded by four cations, forming layers.
n -戊基-啉与氯化苄反应生成标题化合物C16H26ClNO，该化合物在Z = 4的邻方阵空间群Pna21中结晶。在晶体中，氯离子被四个阳离子包围，形成层。
{"title":"Synthesis and crystal structure of 4-benzyl-4-pentylmorpholin-4-ium chloride","authors":"Zarifa Yakhshilikova , Tursunali Kholikov , Sherzod Zhurakulov , Kambarali Turgunov","doi":"10.1107/S2056989025006772","DOIUrl":"10.1107/S2056989025006772","url":null,"abstract":"<div><div>An investigation is reported of the synthesis and crystal structure of 4-benzyl-4-pentylmorpholin-4-ium chloride</div></div><div><div>The reaction of <em>N</em>-pentylmorpholine with benzyl chloride resulted in the title compound, C<sub>16</sub>H<sub>26</sub>ClNO, which crystallizes in the orthorhombic space group <em>Pna</em>2<sub>1</sub> with <em>Z</em> = 4. In the crystal, the chloride ions are surrounded by four cations, forming layers.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 797-800"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title complex features an eight-coordinate Ca2+ center with a distorted trigonal–dodecahedral geometry.
The title complex, [Ca(NO3)2(C6H6N2O)2(H2O)2], crystallizes with an eight-coordinate Ca2+ ion in a distorted trigonal–dodecahedral coordination environment. The metal ion is coordinated to two nicotinamide ligands via their carbonyl O atoms, two bidentate nitrate anions and two water molecules. The nicotinamide ligands adopt a nearly trans geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-trans fashion. In the crystal, a three-dimensional supramolecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking interactions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the intermolecular interactions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.
{"title":"Synthesis and structure of diaquabis(nicotinamide-κO)bis(nitrato-κ2O,O′)calcium(II)","authors":"Zulfiya Djumanazarova , Shakhnoza Kadirova , Nuritdin Kattaev , Bakhtiyar Ibragimov , Saule Meldebekova , Jamshid Ashurov","doi":"10.1107/S2056989025006759","DOIUrl":"10.1107/S2056989025006759","url":null,"abstract":"<div><div>The title complex features an eight-coordinate Ca<sup>2+</sup> center with a distorted trigonal–dodecahedral geometry.</div></div><div><div>The title complex, [Ca(NO<sub>3</sub>)<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], crystallizes with an eight-coordinate Ca<sup>2+</sup> ion in a distorted trigonal–dodecahedral coordination environment. The metal ion is coordinated to two nicotinamide ligands <em>via</em> their carbonyl O atoms, two bidentate nitrate anions and two water molecules. The nicotinamide ligands adopt a nearly <em>trans</em> geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-<em>trans</em> fashion. In the crystal, a three-dimensional supramolecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking interactions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the intermolecular interactions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 792-796"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025006735
Eric Bosch
The structure and analysis of the 1:1 cocrystal formed between 1-bromo-3,5-dinitrobenzene and N,N-dimethylpyridin-4-amine is reported. Hirshfeld surface analysis and intermolecular interaction energies within the cocrystal structure are reported.
The structure of the 1:1 cocrystal formed between 1-bromo-3,5-dinitrobenzene and N,N-dimethylpyridin-4-amine that features a C—Br⋯N halogen bond is reported. The cocrystal, C6H3BrN2O4·C7H10N2, crystalizes in the monoclinic space group P21/c with Z = 4. Hirshfeld surface analysis and intermolecular interaction energies within the cocrystal structure are reported.
{"title":"Crystal structure, Hirshfeld surface and intermolecular interaction energy analysis of the halogen-bonded 1:1 cocrystal 1-bromo-3,5-dinitrobenzene–N,N-dimethylpyridin-4-amine","authors":"Eric Bosch","doi":"10.1107/S2056989025006735","DOIUrl":"10.1107/S2056989025006735","url":null,"abstract":"<div><div>The structure and analysis of the 1:1 cocrystal formed between 1-bromo-3,5-dinitrobenzene and <em>N</em>,<em>N</em>-dimethylpyridin-4-amine is reported. Hirshfeld surface analysis and intermolecular interaction energies within the cocrystal structure are reported.</div></div><div><div>The structure of the 1:1 cocrystal formed between 1-bromo-3,5-dinitrobenzene and <em>N</em>,<em>N</em>-dimethylpyridin-4-amine that features a C—Br⋯N halogen bond is reported. The cocrystal, C<sub>6</sub>H<sub>3</sub>BrN<sub>2</sub>O<sub>4</sub>·C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>, crystalizes in the monoclinic space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4. Hirshfeld surface analysis and intermolecular interaction energies within the cocrystal structure are reported.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 783-787"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025006851
Kateryna Znovjyak , Sergiu Shova , Vazghen Nikolian , Andrii Khairulin , Igor O. Fritsky , Sergey O. Malinkin , Maksym Seredyuk
The neutral title compound bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate has a distorted pseudooctahedral coordination environment of the metal ion. As a result of their conical shape and polar nature, the molecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in three dimensions without interlayer interactions below van der Waals radii.
The unit cell of the title compound, [Ni(C17H11N6O2)2]·2CH3OH, consists of a neutral complex and two methanol molecules. In the complex, the two tridentate 2-[3-(benzo[d][1,3]dioxol-5-yl)-1H-1,2,4-triazol-5-yl]-6-(1H-pyrazol-1-yl)pyridine ligands coordinate to the central NiII ion through nitrogen atoms of the pyrazole, pyridine and triazole groups, forming a pseudooctahedral coordination sphere. Neighbouring molecules are linked through weak C—H(pz)⋯π(ph) interactions into monoperiodic chains, which are further linked through weak C–H⋯H/N/C interactions into diperiodic layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 38.4%, C⋯H/H⋯C 25.3%, N⋯H/H⋯N 14.1%, and O⋯H/H⋯O 11.8%. The average Ni—N bond distance is 2.085 Å. Energy framework analysis at the HF/3–21 G theory level was performed to quantify the interaction energies in the crystal structure.
{"title":"Crystal structure of bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate","authors":"Kateryna Znovjyak , Sergiu Shova , Vazghen Nikolian , Andrii Khairulin , Igor O. Fritsky , Sergey O. Malinkin , Maksym Seredyuk","doi":"10.1107/S2056989025006851","DOIUrl":"10.1107/S2056989025006851","url":null,"abstract":"<div><div>The neutral title compound bis{3-(benzo[<em>d</em>][1,3]dioxol-5-yl)-5-[6-(1<em>H</em>-pyrazol-1-yl)pyridin-2-yl]-4<em>H</em>-1,2,4-triazol-4-ido}nickel(II) methanol disolvate has a distorted pseudooctahedral coordination environment of the metal ion. As a result of their conical shape and polar nature, the molecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in three dimensions without interlayer interactions below van der Waals radii.</div></div><div><div>The unit cell of the title compound, [Ni(C<sub>17</sub>H<sub>11</sub>N<sub>6</sub>O<sub>2</sub>)<sub>2</sub>]·2CH<sub>3</sub>OH, consists of a neutral complex and two methanol molecules. In the complex, the two tridentate 2-[3-(benzo[<em>d</em>][1,3]dioxol-5-yl)-1<em>H</em>-1,2,4-triazol-5-yl]-6-(1<em>H</em>-pyrazol-1-yl)pyridine ligands coordinate to the central Ni<sup>II</sup> ion through nitrogen atoms of the pyrazole, pyridine and triazole groups, forming a pseudooctahedral coordination sphere. Neighbouring molecules are linked through weak C—H(pz)⋯π(ph) interactions into monoperiodic chains, which are further linked through weak C–H⋯H/N/C interactions into diperiodic layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 38.4%, C⋯H/H⋯C 25.3%, N⋯H/H⋯N 14.1%, and O⋯H/H⋯O 11.8%. The average Ni—N bond distance is 2.085 Å. Energy framework analysis at the HF/3–21 G theory level was performed to quantify the interaction energies in the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 821-826"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025007170
Kseniia A. Alekseeva , Mikhail S. Grigoriev , Irina A. Kolesnik , Narmin A. Murshudlu , Khudayar I. Hasanov , Roya Z. Nazarova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
The title molecule is essentially planar [r.m.s. deviation = 0.004 Å]. In the crystal, C—H⋯O and C—H⋯Br hydrogen bonds link the molecules, forming ribbons along the b-axis direction. π–π interactions are also observed.
The title molecule, C16H10BrNO2, is essentially planar (r.m.s. deviation = 0.004 Å). In the crystal, molecules are linked by C—H⋯O and C—H⋯Br hydrogen bonds, forming ribbons along the b-axis direction. Furthermore, π-π interactions cause the molecules to form ribbons along the [1 0
] and [1 0 10] directions [centroid-to-centroid distances = 3.703 (3), 3.734 (3), 3.703 (3), and 3.734 (3) Å]. According to a Hirshfeld surface analysis, H⋯H (33.8%), O⋯H/H⋯O (15.1%), C⋯H/H⋯C (14.6%), Br⋯H/H⋯Br (13.8%), and C⋯C (11.9%) interactions are the main contributors to the crystal packing.
{"title":"Crystal structure and Hirshfeld surface analysis of 4-bromo-6-phenyl-6,7-dihydro-5H-furo[2,3-f]isoindol-5-one","authors":"Kseniia A. Alekseeva , Mikhail S. Grigoriev , Irina A. Kolesnik , Narmin A. Murshudlu , Khudayar I. Hasanov , Roya Z. Nazarova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025007170","DOIUrl":"10.1107/S2056989025007170","url":null,"abstract":"<div><div>The title molecule is essentially planar [r.m.s. deviation = 0.004 Å]. In the crystal, C—H⋯O and C—H⋯Br hydrogen bonds link the molecules, forming ribbons along the <em>b</em>-axis direction. π–π interactions are also observed.</div></div><div><div>The title molecule, C<sub>16</sub>H<sub>10</sub>BrNO<sub>2</sub>, is essentially planar (r.m.s. deviation = 0.004 Å). In the crystal, molecules are linked by C—H⋯O and C—H⋯Br hydrogen bonds, forming ribbons along the <em>b</em>-axis direction. Furthermore, π-π interactions cause the molecules to form ribbons along the [1 0 <blockquote><div><figure><img></figure></div></blockquote>] and [1 0 10] directions [centroid-to-centroid distances = 3.703 (3), 3.734 (3), 3.703 (3), and 3.734 (3) Å]. According to a Hirshfeld surface analysis, H⋯H (33.8%), O⋯H/H⋯O (15.1%), C⋯H/H⋯C (14.6%), Br⋯H/H⋯Br (13.8%), and C⋯C (11.9%) interactions are the main contributors to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 844-848"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025006814
Elizaveta D. Yakovleva , Victoria I. Salakhova , Victor N. Khrustalev , Roya Z. Nazarova , Khudayar I. Hasanov , Tahir A. Javadzade , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
The molecular conformation of the title compound, C24H23NO5·C3H7NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Additionally, C—H⋯π interactions lead to the formation of layers parallel to the (102) plane.
The molecular conformation of the title compound, C24H23NO5·C3H7NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Furthermore, the molecules form layers parallel to the (102) plane by C—H⋯π interactions. Important intermolecular interactions highlighted by Hirshfeld surface analysis are H⋯H (54.7%), O⋯H/H⋯O (23.0%), and C⋯H/H⋯C (19.9%) contacts.
{"title":"Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4-hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexahydro-1H-[1]benzofuro[2,3-f]isoindole-10-carboxylic acid dimethylformamide monosolvate","authors":"Elizaveta D. Yakovleva , Victoria I. Salakhova , Victor N. Khrustalev , Roya Z. Nazarova , Khudayar I. Hasanov , Tahir A. Javadzade , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025006814","DOIUrl":"10.1107/S2056989025006814","url":null,"abstract":"<div><div>The molecular conformation of the title compound, C<sub>24</sub>H<sub>23</sub>NO<sub>5</sub>·C<sub>3</sub>H<sub>7</sub>NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an <em>S</em>(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Additionally, C—H⋯π interactions lead to the formation of layers parallel to the (102) plane.</div></div><div><div>The molecular conformation of the title compound, C<sub>24</sub>H<sub>23</sub>NO<sub>5</sub>·C<sub>3</sub>H<sub>7</sub>NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an <em>S</em>(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Furthermore, the molecules form layers parallel to the (102) plane by C—H⋯π interactions. Important intermolecular interactions highlighted by Hirshfeld surface analysis are H⋯H (54.7%), O⋯H/H⋯O (23.0%), and C⋯H/H⋯C (19.9%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 816-820"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1107/S2056989025006875
Irina A. Kolesnik , Artem P. Sanchez-Pimentel , Mikhail S. Grigoriev , Tuncer Hökelek , Khudayar I. Hasanov , Narmina A. Guliyeva , Tahir A. Javadzade , Mohammed Hadi Al-Douh
The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an E- configuration. In crystal, there are there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å.
In the molecule of the title compound, C17H16N2O3, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in E- configuration. In the crystal, there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å (α = 0.02°). The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.9%), H⋯N/N⋯H (17.0%), H⋯O/O⋯H (13.9%) and C⋯C (10.1%) interactions.
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate","authors":"Irina A. Kolesnik , Artem P. Sanchez-Pimentel , Mikhail S. Grigoriev , Tuncer Hökelek , Khudayar I. Hasanov , Narmina A. Guliyeva , Tahir A. Javadzade , Mohammed Hadi Al-Douh","doi":"10.1107/S2056989025006875","DOIUrl":"10.1107/S2056989025006875","url":null,"abstract":"<div><div>The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an <em>E</em>- configuration. In crystal, there are there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å.</div></div><div><div>In the molecule of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in <em>E</em>- configuration. In the crystal, there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å (α = 0.02°). The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.9%), H⋯N/N⋯H (17.0%), H⋯O/O⋯H (13.9%) and C⋯C (10.1%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 857-860"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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