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(2E)-3-(3-溴苯基)-1-(4-氯苯基)丙-2-烯-1-酮:一种非等轴孪晶。

(2E)-3-(3-Bromo-phen-yl)-1-(4-chloro-phen-yl)prop-2-en-1-one: a non-merohedral twin.

作者信息

Li Hongqi, Kamath K Prakash, Narayana B, Yathirajan H S, Harrison William T A

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 18;65(Pt 8):o1915. doi: 10.1107/S1600536809027615.

DOI:10.1107/S1600536809027615
PMID:21583601
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977300/
Abstract

In the title compound, C(15)H(10)BrClO, the mol-ecule adopts an E configuration with respect to the C=C double bond and the dihedral angle between the aromatic ring planes is 3.98 (16)°. In the crystal, inversion dimers linked by pairs of C-H⋯O bonds are seen and weak π-π stacking [centroid-centroid separation = 3.8776 (19) Å] may further consolidate the structure. The crystal studied was a non-merohedral twin with a ratio of the twin components of 0.9093 (13):0.0907 (13). The twin operation is a twofold rotation around c*.

摘要

在标题化合物C₁₅H₁₀BrClO中,分子相对于C=C双键呈E构型,芳香环平面之间的二面角为3.98 (16)°。在晶体中,可以看到通过C—H⋯O键对连接的反演二聚体,并且弱的π-π堆积[质心-质心间距 = 3.8776 (19) Å]可能进一步巩固结构。所研究的晶体是一个非等轴孪晶,孪晶组分的比例为0.9093 (13):0.0907 (13)。孪晶操作是围绕c*轴的二次旋转。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b72/2977300/7c79c35ee3fb/e-65-o1915-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b72/2977300/c457dce4e3b2/e-65-o1915-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b72/2977300/7c79c35ee3fb/e-65-o1915-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b72/2977300/c457dce4e3b2/e-65-o1915-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b72/2977300/7c79c35ee3fb/e-65-o1915-fig2.jpg

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