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(±)-'-(2-羟基-3-甲氧基-亚苄基)-2-(4-异丁基苯基)丙酰肼的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of (±)-'-(2-hy-droxy-3-meth-oxy-benzyl-idene)-2-(4-iso-butyl-phen-yl)propionohydrazide.

作者信息

Mohamed Shaaban K, Mague Joel T, Akkurt Mehmet, Abdel-Rahman Laila H, Abdel-Hameed Mohamed, Albayati Mustafa R, Al-Taif Elham A

机构信息

Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, England.

Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jul 29;78(Pt 8):860-863. doi: 10.1107/S2056989022007605. eCollection 2022 Aug 1.

Abstract

The title mol-ecule, CHNO, adopts a V-shaped conformation and is chiral at the C atom with methyl group attached at the common cut of the edges of the V-conformation and crystallizes as a racemate. It also contains an intra-molecular O-H⋯N hydrogen bond. In the crystal, N-H⋯O hydrogen bonds form chains of mol-ecules extending along the -axis direction, together with normal van der Waals contacts. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H⋯H (62.6%), C⋯H/H⋯C (15.8%) and O⋯H/H⋯O (15.3%) contacts.

摘要

标题分子CHNO呈V形构象,在V形构象边缘的公共切点处连接甲基的C原子具有手性,以外消旋体形式结晶。它还包含一个分子内O-H⋯N氢键。在晶体中,N-H⋯O氢键形成沿轴方向延伸的分子链,同时存在正常的范德华相互作用。通过 Hirshfeld 表面分析阐明了各种分子间相互作用的作用,结果表明对晶体堆积最重要的贡献来自H⋯H(62.6%)、C⋯H/H⋯C(15.8%)和O⋯H/H⋯O(15.3%)接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/657f/9361381/b4f8c696e627/e-78-00860-fig1.jpg

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