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3-乙酰基-1,5-二苯基-1H-吡唑-4-腈

3-Acetyl-1,5-diphenyl-1H-pyrazole-4-carbonitrile.

作者信息

Abdel-Aziz Hatem A, Ghabbour Hazem A, Chantrapromma Suchada, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1095-6. doi: 10.1107/S1600536812010938. Epub 2012 Mar 17.

DOI:10.1107/S1600536812010938
PMID:22589957
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344048/
Abstract

The title compound, C(18)H(13)N(3)O, has a butterfly-like structure, in which the pyrazole ring forms dihedral angles of 59.31 (8) and 57.24 (8)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 64.03 (8)°. The pyrazole ring and the C-C=O plane of the acetyl group are twisted slightly, making a dihedral angle of 7.95 (18)°. In the crystal, mol-ecules are linked through weak C-H⋯N and C-H⋯O inter-actions into a helical chain along the a-axis direction.

摘要

标题化合物C(18)H(13)N(3)O具有蝴蝶状结构，其中吡唑环与两个苯环形成的二面角分别为59.31 (8)°和57.24 (8)°。两个苯环之间的二面角为64.03 (8)°。吡唑环与乙酰基的C-C=O平面略有扭曲，二面角为7.95 (18)°。在晶体中，分子通过弱的C-H⋯N和C-H⋯O相互作用沿a轴方向连接成螺旋链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f13/3344048/1e5c36dc6baf/e-68-o1095-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f13/3344048/3ec0f123d555/e-68-o1095-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f13/3344048/1e5c36dc6baf/e-68-o1095-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f13/3344048/3ec0f123d555/e-68-o1095-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f13/3344048/1e5c36dc6baf/e-68-o1095-fig2.jpg

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