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2-苯基-5-（三氟甲基）吡唑-3（2H）-酮

2-Phenyl-5-(trifluoro-meth-yl)pyrazol-3(2H)-one.

作者信息

Gallardo Hugo, Girotto Edivandro, Bortoluzzi Adailton J, Terra Geovana G

机构信息

Depto. de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC, Brazil.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 29;65(Pt 8):o2040-1. doi: 10.1107/S1600536809029419.

DOI:10.1107/S1600536809029419
PMID:21583705
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977152/
Abstract

The title compound, C(10)H(7)F(3)N(2)O, is an analogue of pyrazolone derivatives with potential analgesic and anti-inflammatory properties. Its mol-ecular structure consists of phenyl and pyrazol-3(2H)-one units with a dihedral angle between the mean planes of the rings of 33.0 (1)°. The crystal structure is stabilized by an inter-molecular hydrogen bond between the N-H group and the carbonyl O atom of the pyrazol-3(2H)-one ring which links the mol-ecules into supra-molecular C(5) chains along [001] and by weak π-π stacking inter-actions between the phenyl rings [centroid-centroid distance = 3.881 (2) Å]. The F atoms are disordered over two positions with refined site occupancies of 0.768(11) and 0.232(11).

摘要

标题化合物C(10)H(7)F(3)N(2)O是具有潜在镇痛和抗炎特性的吡唑啉酮衍生物类似物。其分子结构由苯基和吡唑-3(2H)-酮单元组成，环的平均平面之间的二面角为33.0 (1)°。晶体结构通过吡唑-3(2H)-酮环的N-H基团与羰基O原子之间的分子间氢键得以稳定，该氢键将分子沿[001]连接成超分子C(5)链，并且通过苯环之间的弱π-π堆积相互作用[质心-质心距离 = 3.881 (2) Å]。氟原子在两个位置上无序，精修后的位点占有率分别为0.768(11)和0.232(11)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0aed/2977152/d179a679d764/e-65-o2040-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0aed/2977152/9fd5f1952aef/e-65-o2040-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0aed/2977152/d179a679d764/e-65-o2040-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0aed/2977152/9fd5f1952aef/e-65-o2040-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0aed/2977152/d179a679d764/e-65-o2040-fig2.jpg

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