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2-氯-（4-甲氧基苯基）乙酰胺的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2-chloro--(4-meth-oxy-phen-yl)acetamide.

作者信息

Missioui Mohcine, Guerrab Walid, Nchioua Intissar, El Moutaouakil Ala Allah Abderrazzak, Kalonji Mubengayi Camille, Alsubari Abdulsalam, Mague Joel T, Ramli Youssef

机构信息

Laboratory of Medicinal Chemistry, Drug Sciences Research Center, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Morocco.

Laboratoire de Chimie et Biochimie, Institut Superieur des Techniques Medicales de Kinshasa, Republique Democratique du , Congo.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jun 7;78(Pt 7):687-690. doi: 10.1107/S205698902200576X. eCollection 2022 Jul 1.

DOI:10.1107/S205698902200576X
PMID:35855360
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9260361/
Abstract

In the title mol-ecule, CHClNO, the meth-oxy group lies very close to the plane of the phenyl ring while the acetamido group is twisted out of this plane by 28.87 (5)°. In the crystal, a three-dimensional structure is generated by N-H⋯O, C-H⋯O and C-H⋯Cl hydrogen bonds plus C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis of the inter-molecular inter-actions was performed and indicated that C⋯H/H⋯C inter-actions make the largest contribution to the surface area (33.4%).

摘要

在标题分子CHClNO中，甲氧基非常靠近苯环平面，而乙酰胺基扭转出该平面28.87 (5)°。在晶体中，通过N-H⋯O、C-H⋯O和C-H⋯Cl氢键以及C-H⋯π(环)相互作用形成三维结构。对分子间相互作用进行了 Hirshfeld 表面分析，结果表明C⋯H/H⋯C相互作用对表面积的贡献最大(33.4%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/3ace03b7f56d/e-78-00687-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/bfef8d7d4007/e-78-00687-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6329808dd8fa/e-78-00687-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6553a4254087/e-78-00687-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6eb160cc5e9e/e-78-00687-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/5ad4caa65ad9/e-78-00687-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/3ace03b7f56d/e-78-00687-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/bfef8d7d4007/e-78-00687-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6329808dd8fa/e-78-00687-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6553a4254087/e-78-00687-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/6eb160cc5e9e/e-78-00687-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/5ad4caa65ad9/e-78-00687-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15b3/9260361/3ace03b7f56d/e-78-00687-fig6.jpg

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