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()-2-氨基-4-(2,6-二氯苯基)-5-(1-羟基亚乙基)-6-氧代-1-苯基-1,4,5,6-四氢吡啶-3-甲腈的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-2-amino-4-(2,6-di-chloro-phen-yl)-5-(1-hy-droxy-ethyl-idene)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile.

作者信息

Naghiyev Farid N, Pavlova Anastasiya V, Khrustalev Victor N, Akkurt Mehmet, Khalilov Ali N, Akobirshoeva Anzurat A, Mamedov İbrahim G

机构信息

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.

Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow, 117198 , Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Aug 10;77(Pt 9):930-934. doi: 10.1107/S2056989021007994. eCollection 2021 Sep 1.

Abstract

The mol-ecular conformation of the title compound, CHClNO, is stabilized by an intra-molecular O-H⋯O hydrogen bond, forming an (6) ring motif. The central pyridine ring is almost planar [maximum deviation = 0.074 (3) Å]. It subtends dihedral angles of 86.10 (15) and 87.17 (14)°, respectively, with the phenyl and di-chloro-phenyl rings, which are at an angle of 21.28 (15)° to each other. The =C(-OH)CH group is coplanar. In the crystal, mol-ecules are linked by inter-molecular N-H⋯N and C-H⋯N hydrogen bonds, and N-H⋯π and C-H⋯π inter-actions, forming a three-dimensional network. The most important contributions to the crystal packing are from H⋯H (33.1%), C⋯H/H⋯C (22.5%), Cl⋯H/H⋯Cl (14.1%), O⋯H/H⋯O (11.9%) and N⋯H/H⋯N (9.7%) inter-actions.

摘要

标题化合物CHClNO的分子构象通过分子内O-H⋯O氢键得以稳定,形成一个(6)环结构单元。中心吡啶环几乎呈平面状[最大偏差 = 0.074 (3) Å]。它与苯环和二氯苯环分别形成86.10 (15)°和87.17 (14)°的二面角,而苯环和二氯苯环相互间呈21.28 (15)°的夹角。=C(-OH)CH基团共平面。在晶体中,分子通过分子间N-H⋯N和C-H⋯N氢键以及N-H⋯π和C-H⋯π相互作用相连,形成三维网络。对晶体堆积起最重要作用的是H⋯H(33.1%)、C⋯H/H⋯C(22.5%)、Cl⋯H/H⋯Cl(14.1%)、O⋯H/H⋯O(11.9%)和N⋯H/H⋯N(9.7%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/af78/8423002/bd75d1fbb8ee/e-77-00930-fig1.jpg

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