{"title":"1-[(1-hexyl-1H-1,2,3-triazol-4-yl)meth-yl]-3-(1-methyl-ethen-yl)-benzimidazol-2-one 的晶体结构、Hirshfeld 表面分析以及分子间作用能和能量框架计算。","authors":"Zakaria El Atrassi , Zakaria Benzekri , Olivier Blacque , Tuncer Hökelek , Ahmed Mazzah , Hassan Cherkaoui , Nada Kheira Sebbar","doi":"10.1107/S2056989024008703","DOIUrl":null,"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":0.5000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451489/pdf/","citationCount":"0","resultStr":"{\"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\":null,\"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\":0.5000,\"publicationDate\":\"2024-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451489/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024002056\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024002056","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
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
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.
期刊介绍:
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.