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(3,5-二氯-2-羟基苯基){1-[(萘-1-基)羰基]-1H-吡唑-4-基}甲酮的晶体结构

Crystal structure of (3,5-di-chloro-2-hy-droxy-phen-yl){1-[(naphthalen-1-yl)carbon-yl]-1H-pyrazol-4-yl}methanone.

作者信息

Ishikawa Yoshinobu, Motohashi Yuya

机构信息

School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka 422-8526, Japan.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 19;70(Pt 12):522-4. doi: 10.1107/S1600536814024684. eCollection 2014 Dec 1.

Abstract

The title compound, C21H12Cl2N2O3, is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. The dihedral angles between the naphthalene ring system and the pyrazole ring, the pyrazole and phenyl rings and the naphthalene ring system and the phenyl ring are 49.44 (13), 49.87 (16) and 0.58 (11)°, respectively. The phenolic proton forms an intra-molecular O-H⋯O hydrogen bond with an adjacent carbonyl O atom. In the crystal, the mol-ecules are linked through stacking inter-actions between the pyrazole rings [centroid-centroid distances = 3.546 (3)] and between the naphthalene ring system and the phenyl ring [centroid-centroid distances = 3.609 (4) Å] along the a-axis direction. The mol-ecules are further connected through C-H⋯O hydrogen bonds, forming inversion dimers.

摘要

标题化合物C21H12Cl2N2O3是一种1,4 - 二芳酰基吡唑衍生物,含有三个芳环。萘环体系与吡唑环、吡唑环与苯环以及萘环体系与苯环之间的二面角分别为49.44 (13)°、49.87 (16)°和0.58 (11)°。酚羟基质子与相邻的羰基O原子形成分子内O - H⋯O氢键。在晶体中,分子通过吡唑环之间的堆积相互作用[质心 - 质心距离 = 3.546 (3)]以及沿a轴方向萘环体系与苯环之间的堆积相互作用[质心 - 质心距离 = 3.609 (4) Å]相连。分子进一步通过C - H⋯O氢键连接,形成反演二聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7cf6/4257447/b52dbbe061d4/e-70-00522-fig1.jpg

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