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4-[(E)-(4-羟基亚苄基)氨基]-1,5-二甲基-2-苯基-1H-吡唑-3(2H)-酮的晶体结构

Crystal structure of 4-[(E)-(4-hy-droxy-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

作者信息

Mague Joel T, Akkurt Mehmet, Mohamed Shaaban K, Mohamed Alaa F, Albayati Mustafa R

机构信息

Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Nov 14;71(Pt 12):o947-8. doi: 10.1107/S2056989015021325. eCollection 2015 Dec 1.

Abstract

The asymmetric unit of the title compound, C18H17N3O2, comprises three independent mol-ecules (1, 2 and 3). In mol-ecule 1, the dihedral angles between the pyrazolone ring and the pendant phenyl and hydroxybenzene rings are 54.43 (6) and 28.72 (6)°, respectively. The corresponding data for mol-ecule 2 are 86.84 (6) and 25.69 (5)°, respectively, and for mol-ecule 3 are 47.41 (7) and 17.09 (7)°, respectively. The three mol-ecules feature an intra-molecular C-H⋯O inter-action, which closes an S(6) ring in each case. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, which generate [100] chains incorporating all three asymmetric mol-ecules. Two weak C-H⋯O interactions connect three independent molecules to each other along the c-axis direction.

摘要

标题化合物C18H17N3O2的不对称单元包含三个独立分子(1、2和3)。在分子1中,吡唑啉酮环与悬垂苯环和羟基苯环之间的二面角分别为54.43 (6)°和28.72 (6)°。分子2的相应数据分别为86.84 (6)°和25.69 (5)°,分子3的相应数据分别为47.41 (7)°和17.09 (7)°。这三个分子具有分子内C-H⋯O相互作用,每种情况下都形成一个S(6)环。在晶体中,分子通过O-H⋯O氢键相连,形成包含所有三个不对称分子的[100]链。两个弱C-H⋯O相互作用沿c轴方向将三个独立分子相互连接。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/15be/4719916/515de3191da1/e-71-0o947-fig1.jpg

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