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（E）-1-（2,4-二氯苯基）-3-（1,3-二苯基-1H-吡唑-4-基）丙-2-烯-1-酮

(E)-1-(2,4-Dichloro-phen-yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Malladi Shridhar, Isloor Arun M, Shivananda Kammasandra N

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3102-3. doi: 10.1107/S1600536811044382. Epub 2011 Oct 29.

DOI:10.1107/S1600536811044382
PMID:22220106
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3247488/
Abstract

In the title mol-ecule, C(24)H(16)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and its N- and C-bonded phenyl rings are 7.06 (10) and 53.15 (10)°, respectively. The dihedral angle between the two pendant rings is 52.32 (10)°. The mol-ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, inversion dimers occur in which each mol-ecule is linked to the other by two C-H⋯O hydrogen bonds to the same acceptor O atom. There are also short Cl⋯Cl contacts [3.3492 (9) Å] and C-H⋯π inter-actions.

摘要

在标题分子C₂₄H₁₆Cl₂N₂O中，吡唑环与其N键合和C键合的苯环之间的二面角分别为7.06 (10)°和53.15 (10)°。两个侧环之间的二面角为52.32 (10)°。该分子相对于无环C=C键呈反式构象。在晶体中，形成了反演二聚体，其中每个分子通过两个C—H⋯O氢键与同一个受体O原子相连，与另一个分子相连。还存在短的Cl⋯Cl接触 [3.3492 (9) Å] 和C—H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43dc/3247488/bcf5ee72e8bc/e-67-o3102-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43dc/3247488/b062ffb8b117/e-67-o3102-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43dc/3247488/bcf5ee72e8bc/e-67-o3102-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43dc/3247488/b062ffb8b117/e-67-o3102-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/43dc/3247488/bcf5ee72e8bc/e-67-o3102-fig2.jpg

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