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1,3-双-[(1-辛基-1H-1,2,3-三唑-4-基)甲基]-1H-苯并咪唑-2(3H)-酮的合成、结构及 Hirshfeld 表面分析

Synthesis, structure and Hirshfeld surface analysis of 1,3-bis-[(1-octyl-1-1,2,3-triazol-4-yl)meth-yl]-1-benzo[]imidazol-2(3)-one.

作者信息

Zouhair Mustapha, El Ghayati Lhoussaine, El Monfalouti Hanae, Abchihi Hicham, Hökelek Tuncer, Ahmed Mazzah, Mague Joel T, 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.

Laboratory of Plant Chemistry, Organic and Bioorganic Synthesis, Faculty of Sciences, Mohammed V University in Rabat, 4 Avenue Ibn Battouta, BP 1014 RP, Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Nov 21;79(Pt 12):1179-1182. doi: 10.1107/S2056989023009891. eCollection 2023 Dec 1.

DOI:10.1107/S2056989023009891
PMID:38313122
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10833399/
Abstract

The title mol-ecule, CHNO, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C-H⋯O hydrogen bonds form chains of mol-ecules extending along the -axis direction, which are linked by weak C-H⋯N hydrogen bonds and C-H⋯π inter-actions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (68.3%), H⋯N/N⋯H (15.7%) and H⋯C/C⋯H (10.4%) inter-actions.

摘要

标题分子CHNO呈现出一种类似双叶风扇的构象，其中辛基链基本处于完全伸展的构象。在晶体中，C—H⋯O氢键形成沿轴方向延伸的分子链，这些分子链通过弱C—H⋯N氢键和C—H⋯π相互作用相连，形成三维网络。对晶体结构的 Hirshfeld 表面分析表明，晶体堆积中最重要的贡献来自H⋯H（68.3%）、H⋯N/N⋯H（15.7%）和H⋯C/C⋯H（10.4%）相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/226cf85a85aa/e-79-01179-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/a1c620bcc2b8/e-79-01179-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/2020697c5e9d/e-79-01179-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/505d1a2e41e3/e-79-01179-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/d1a9f4c9ce8d/e-79-01179-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/226cf85a85aa/e-79-01179-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/a1c620bcc2b8/e-79-01179-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/2020697c5e9d/e-79-01179-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/505d1a2e41e3/e-79-01179-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/d1a9f4c9ce8d/e-79-01179-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5ac/10833399/226cf85a85aa/e-79-01179-fig5.jpg

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