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1-[(1-己基-1H-1,2,3-三唑-4-基)甲基]-3-(1-甲基乙烯基)-苯并咪唑-2-酮的晶体结构、 Hirshfeld表面分析以及分子间相互作用能和能量框架的计算

Crystal structure, Hirshfeld surface analysis, and calculations of inter-molecular inter-action energies and energy frameworks of 1-[(1-hexyl-1-1,2,3-triazol-4-yl)meth-yl]-3-(1-methyl-ethen-yl)-benzimidazol-2-one.

作者信息

El Atrassi Zakaria, Benzekri Zakaria, Blacque Olivier, Hökelek Tuncer, Mazzah Ahmed, Cherkaoui Hassan, Sebbar Nada Kheira

机构信息

Laboratory of Heterocyclic Organic Chemistry Medicines Science Research Center Pharmacochemistry Competence Center Mohammed V University in Rabat Faculté des Sciences Av Ibn Battouta BP 1014 Rabat Morocco.

University of Zurich, Department of Chemistry B, Winterthurerstrasse 190, 8057 Zurich, Switzerland.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Sep 30;80(Pt 10):1075-1080. doi: 10.1107/S2056989024008703. eCollection 2024 Sep 1.

DOI:10.1107/S2056989024008703
PMID:39372177
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11451489/
Abstract

The benzimidazole moiety in the title mol-ecule, CHNO, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into a network structure. There are no π-π inter-actions present but two weak C-H⋯π(ring) inter-actions 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%) inter-actions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated the dispersion energy contributions in the title compound.

摘要

标题分子CHNO中的苯并咪唑部分几乎是平面的，且几乎垂直于三唑环取向。在晶体中，C-H⋯O氢键将分子连接成网络结构。不存在π-π相互作用，但观察到两个弱的C-H⋯π(环)相互作用。晶体结构的 Hirshfeld 表面分析表明，晶体堆积的最重要贡献来自H⋯H（62.0%）、H⋯C/C⋯H（16.1%）、H⋯N/N⋯H（13.7%）和H⋯O/O⋯H（7.5%）相互作用。对静电、色散和总能量框架的评估表明，标题化合物中的稳定作用主要由色散能贡献主导。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/27086655a3f9/e-80-01075-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/0fb9bc5d2416/e-80-01075-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/fb4660c2e443/e-80-01075-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/154f0f64451e/e-80-01075-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/904a680dd3cf/e-80-01075-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/a9902ba989bf/e-80-01075-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/dfe134a4ddb7/e-80-01075-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/8e24b112d093/e-80-01075-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/fc0695897840/e-80-01075-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/396f3e96b108/e-80-01075-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/27086655a3f9/e-80-01075-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/0fb9bc5d2416/e-80-01075-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/fb4660c2e443/e-80-01075-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/154f0f64451e/e-80-01075-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/904a680dd3cf/e-80-01075-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/a9902ba989bf/e-80-01075-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/dfe134a4ddb7/e-80-01075-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/8e24b112d093/e-80-01075-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/fc0695897840/e-80-01075-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/396f3e96b108/e-80-01075-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4169/11451489/27086655a3f9/e-80-01075-fig10.jpg

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