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()-1-[2,2-二氯-1-(4-氟苯基)乙烯基]-2-(2,4-二氯苯基)重氮苯的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-1-[2,2-di-chloro-1-(4-fluoro-phen-yl)ethen-yl]-2-(2,4-di-chloro-phen-yl)diazene.

作者信息

Shikhaliyev Namiq Q, Özkaraca Kadiriye, Akkurt Mehmet, Bagirova Xanim N, Suleymanova Gulnar T, Abdulov Mirjalil S, Mlowe Sixberth

机构信息

Organic Chemistry Department, Baku State University, Z. Khalilov str. 23, AZ 1148 Baku, Azerbaijan.

Institute of Natural and Applied Science, Erciyes University, 38039 Kayseri, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Oct 26;77(Pt 11):1158-1163. doi: 10.1107/S2056989021010756. eCollection 2021 Nov 1.

Abstract

In the title compound, CHClFN, the dihedral angle between the 4-fluoro-phenyl ring and the 2,4-di-chloro-phenyl ring is 46.03 (19)°. In the crystal, the mol-ecules are linked by C-H⋯N inter-actions along the -axis direction, forming a (6) chain. The mol-ecules are further connected by C-Cl⋯π inter-actions and face-to-face π-π stacking inter-actions, forming ribbons along the -axis direction. Hirshfeld surface analysis indicates that the greatest contributions to the crystal packing are from Cl⋯H/H⋯Cl (35.1%), H⋯H (10.6%), C⋯C (9.7%), Cl⋯Cl (9.4%) and C⋯H/H⋯C (9.2%) inter-actions.

摘要

在标题化合物CHClFN中,4-氟苯基环与2,4-二氯苯基环之间的二面角为46.03 (19)°。在晶体中,分子沿z轴方向通过C-H⋯N相互作用相连,形成一个(6)链。分子进一步通过C-Cl⋯π相互作用和面对面的π-π堆积相互作用相连,沿z轴方向形成带状结构。 Hirshfeld表面分析表明,对晶体堆积贡献最大的是Cl⋯H/H⋯Cl(35.1%)、H⋯H(10.6%)、C⋯C(9.7%)、Cl⋯Cl(9.4%)和C⋯H/H⋯C(9.2%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1953/8587971/ac41915607a3/e-77-01158-fig1.jpg

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