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4-(4-氯苯基)-6-羟基-5-(2-噻吩羰基)-6-(三氟甲基)-3,4,5,6-四氢嘧啶-2(1H)-酮一水合物

4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

作者信息

Mosslemin Mohammad Hossein, Nateghi Mohammad Reza, Sadoughi Hesamaddin, Lamei Asal

机构信息

Department of Chemistry, Islamic Azad University, Yazd Branch, Yazd, Iran.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 20;65(Pt 6):o1339. doi: 10.1107/S1600536809017097.

Abstract

The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H⋯O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H⋯N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol-ecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra-molecular N-H⋯F inter-actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter-molecular O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into chains.

摘要

标题化合物C(16)H(12)ClF(3)N(2)O(3)S·H(2)O的不对称单元包含两个晶体学独立的有机分子和两个水分子。有机物种通过分子间O-H⋯O氢键相连,而水分子则通过分子间O-H⋯N氢键与它们相连。在第一个独立分子中,噻吩环和苯环的二面角为62.35 (4)°,在第二个分子中为60.74 (5)°,而嘧啶环在两个分子中均呈扭曲构象。分子内N-H⋯F相互作用导致形成两个具有信封式构象的五元环。在晶体结构中,进一步的分子间O-H⋯O和N-H⋯O氢键将分子连接成链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/20a4/2969779/d1346b2b0c75/e-65-o1339-fig1.jpg

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