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。

Zakaria El Atrassi , Zakaria Benzekri , Olivier Blacque , Tuncer Hökelek , Ahmed Mazzah , Hassan Cherkaoui , Nada Kheira Sebbar
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引用次数: 0

摘要

标题分子分子 C19H25N5O 中的苯并咪唑分子几乎是平面的,方向几乎垂直于三唑环。在晶体中,C-H⋯O 氢键将分子结构连接成网络结构。晶体中没有 π-π 相互作用,但有两个微弱的 C-H⋯π(环)相互作用。对晶体结构的 Hirshfeld 表面分析表明,对晶体堆积最重要的贡献来自 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、分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来自于分散能量的贡献。
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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.
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来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
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.
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