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(2)-3-氧代- -苯基-2-[(1-吡咯-2-基)亚甲基]丁酰胺一水合物的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of (2)-3-oxo--phenyl-2-[(1-pyrrol-2-yl)methylidene]butanamide monohydrate.

作者信息

Safarova Ayten S, Khalilov Ali N, Akkurt Mehmet, Brito Ivan, Bhattarai Ajaya, Naghiyev Farid N, Mamedov Ibrahim G

机构信息

Department of Chemistry, Baku State University, Z. Khalilov str. 23, AZ1148 Baku, Azerbaijan.

"Composite Materials' Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, AZ1063, Baku, Azerbaijan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Nov 14;79(Pt 12):1142-1146. doi: 10.1107/S2056989023009799. eCollection 2023 Dec 1.

Abstract

In the title compound, CHNO·HO, the 1-pyrrole ring makes a dihedral angle of 59.95 (13)° with the phenyl ring. In the crystal, the mol-ecules are connected by C-H⋯O hydrogen bonds into layers parallel to the (020) plane, while two mol-ecules are connected to the water mol-ecule by two N-H⋯O hydrogen bonds and one mol-ecule by an O-H⋯O hydrogen bond. C-H⋯π and π-π inter-actions further link the mol-ecules into chains extending in the [01] direction and stabilize the mol-ecular packing. According to a Hirshfeld surface study, H⋯H (49.4%), C⋯H/H⋯C (23.2%) and O⋯H/H⋯O (20.0%) inter-actions are the most significant contributors to the crystal packing.

摘要

在标题化合物CHNO·HO中,1-吡咯环与苯环的二面角为59.95 (13)°。在晶体中,分子通过C-H⋯O氢键连接成平行于(020)平面的层,同时两个分子通过两个N-H⋯O氢键与水分子相连,一个分子通过一个O-H⋯O氢键与水分子相连。C-H⋯π和π-π相互作用进一步将分子连接成沿[01]方向延伸的链,并稳定分子堆积。根据 Hirshfeld 表面研究,H⋯H(49.4%)、C⋯H/H⋯C(23.2%)和O⋯H/H⋯O(20.0%)相互作用是晶体堆积的最重要贡献因素。

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