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3-(4-氯苯胺基)-2,5-二甲基-环己-2-烯-1-酮

3-(4-Chloro-anilino)-2,5-dimethyl-cyclo-hex-2-en-1-one.

作者信息

North Henry, Wutoh Kwame, Odoom M'egya K, Karla Pradeep, Scott Kenneth R, Butcher Ray J

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1283-4. doi: 10.1107/S1600536811005678. Epub 2011 Apr 29.

DOI:10.1107/S1600536811005678
PMID:21754564
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3089366/
Abstract

In the title compound, C(14)H(16)ClNO, the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 61.7 (2)°. Part of the cyclo-hexene ring and one of the attached methyl groups are disordered over two orientations with occupancies of 0.602 (7) and 0.398 (7). In addition, the crystal studied was a racemic twin [Flack parameter = 0.58 (4)]. In the crystal, the mol-ecules are linked into chains in the b-axis direction by inter-molecular N-H⋯O hydrogen bonds. C-H⋯O and C-H⋯Cl inter-actions are also observed.

摘要

在标题化合物C₁₄H₁₆ClNO中,苯环与环己烯环共轭部分之间的二面角为61.7 (2)°。环己烯环的一部分和一个相连的甲基在两种取向上无序,占有率分别为0.602 (7)和0.398 (7)。此外,所研究的晶体是一个外消旋孪晶[弗莱克参数 = 0.58 (4)]。在晶体中,分子通过分子间的N-H⋯O氢键在b轴方向上连接成链。还观察到C-H⋯O和C-H⋯Cl相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5d3/3089366/1101b71f0be3/e-67-o1283-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5d3/3089366/bbb787767bae/e-67-o1283-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5d3/3089366/1101b71f0be3/e-67-o1283-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5d3/3089366/bbb787767bae/e-67-o1283-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5d3/3089366/1101b71f0be3/e-67-o1283-fig2.jpg

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