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(2,2')-1,1'-[硒双-(4,1-亚苯基)]双-[3-(4-氯苯基)丙-2-烯-1-酮]的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of (2,2')-1,1'-[seleno-bis-(4,1-phenyl-ene)]bis-[3-(4-chloro-phen-yl)prop-2-en-1-one].

作者信息

Bouraoui Hazem, Mechehoud Youcef, Chetioui Souheyla, Touzani Rachid, Medjani Meriem, Benmilat Ahmed, Boudjada Ali

机构信息

Laboratoire de Cristallographie, Département de Physique, Université des Frères Mentouri-Constantine, 25000 Constantine, Algeria.

Université de Ouargla, Faculté des Mathématiques et Sciences de la Matiére, Route de Ghardaia, Ouargla 30000, Algeria.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Oct 22;75(Pt 11):1724-1728. doi: 10.1107/S2056989019014038. eCollection 2019 Nov 1.

Abstract

In the title com-pound, CHClOSe, the C-Se-C angle is 99.0 (2)°, with the dihedral angle between the planes of the attached benzene rings being 79.1 (3)°. The average endocyclic angles (Se-C-C) facing the Se atom are 122.1 (5) and 122.2 (5)°. The Se atom is essentially coplanar with the attached benzene rings, deviating by 0.075 (1) and 0.091 (1) Å. In the two phenyl-ene(4-chloro-phen-yl)prop-2-en-1-one units, the benzene rings are inclined to each other by 44.6 (3) and 7.8 (3)°. In the crystal, the mol-ecules stack up the axis, forming layers parallel to the plane. There are no significant classical inter-molecular inter-actions present. Hirshfeld surface analysis, two-dimensional fingerprint plots and the mol-ecular electrostatic potential surface were used to analyse the crystal packing. The Hirshfeld surface analysis suggests that the most significant contributions to the crystal packing are by C⋯H/H⋯C contacts (17.7%).

摘要

在标题化合物CHClOSe中,C - Se - C角为99.0 (2)°,相连苯环平面之间的二面角为79.1 (3)°。朝向硒原子的平均环内角(Se - C - C)为122.1 (5)°和122.2 (5)°。硒原子与相连的苯环基本共面,偏差为0.075 (1) Å和0.091 (1) Å。在两个亚苯基(4 - 氯苯基)丙 - 2 - 烯 - 1 - 酮单元中,苯环相互倾斜44.6 (3)°和7.8 (3)°。在晶体中,分子沿c轴堆积,形成平行于ab平面的层。不存在明显的经典分子间相互作用。使用 Hirshfeld 表面分析、二维指纹图谱和分子静电势表面来分析晶体堆积。Hirshfeld 表面分析表明,对晶体堆积贡献最大的是C⋯H/H⋯C接触(17.7%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f699/6829715/694d1e5f09b6/e-75-01724-fig1.jpg

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