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5-（4-氯苯基）-1-（2,4-二氯苯基）-4-甲基-1H-吡唑-3-羧酸

5-(4-Chloro-phen-yl)-1-(2,4-dichloro-phen-yl)-4-methyl-1H-pyrazole-3-carboxylic acid.

作者信息

Wang Wei, Fang Zheng

机构信息

College of Life Sciences and Pharmaceutical Engineering, Nanjing University of Technolgy, Xinmofan Road No. 5 Nanjing, Nanjing 210009, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 22;64(Pt 12):o2413. doi: 10.1107/S1600536808038105.

DOI:10.1107/S1600536808038105
PMID:21581382
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2960141/
Abstract

The asymmetric unit of the title compound, C(17)H(11)Cl(3)N(2)O(2), contains two independent mol-ecules; the pyrazole rings are oriented with respect to the chloro-phenyl and dichloro-phenyl rings at dihedral angles of 43.00 (3) and 65.06 (4)°, respectively, in one mol-ecule, and 51.17 (3) and 69.99 (3)°, respectively, in the other. Pairs of inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into dimers. In the crystal structure, there are π-π contacts between the pyrazole rings and dichloro-phenyl rings [centroid-centroid distances = 3.859 (3) and 3.835 (3) Å].

摘要

标题化合物C(17)H(11)Cl(3)N(2)O(2)的不对称单元包含两个独立分子；在一个分子中，吡唑环相对于氯苯基和二氯苯基环的二面角分别为43.00 (3)°和65.06 (4)°，在另一个分子中分别为51.17 (3)°和69.99 (3)°。分子间的O-H⋯O氢键对将分子连接成二聚体。在晶体结构中，吡唑环和二氯苯基环之间存在π-π接触[质心-质心距离 = 3.859 (3)和3.835 (3) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d95/2960141/6635922377b0/e-64-o2413-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d95/2960141/6635922377b0/e-64-o2413-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d95/2960141/6635922377b0/e-64-o2413-fig1.jpg

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本文引用的文献

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