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2-(2,4-二氯苯基)-3-[5-(4-甲氧基苯基)-1,3,4-噻二唑-2-基]-1,3-噻唑烷-4-酮

2-(2,4-Dichloro-phen-yl)-3-[5-(4-methoxy-phen-yl)-1,3,4-thia-diazol-2-yl]-1,3-thia-zolidin-4-one.

作者信息

Wan Rong, Yin Li-He, Han Feng, Wang Bin, Wang Jin-Tang

机构信息

Department of Applied Chemistry, College of Science, Nanjing University of Technology, No. 5 Xinmofan Road, Nanjing 210009, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Apr 4;64(Pt 5):o795. doi: 10.1107/S1600536808008465.

Abstract

In the mol-ecule of the title compound, C(18)H(13)Cl(2)N(3)O(2)S(2), the thia-zolidinone ring has an envelope conformation with the S atom displaced by 0.394 (3) Å from the plane of the other ring atoms. The thia-diazole ring is oriented at a dihedral angle of 7.40 (4)° with respect to the 4-methoxy-phenyl ring. Intra-molecular C-H⋯S, C-H⋯N and C-H⋯Cl hydrogen bonds result in the formation of two planar and two non-planar five-membered rings. The planar five-membered rings are oriented at a dihedral angle of 6.23 (3)°. The 2,4-dichloro-phenyl ring is oriented at dihedral angles of 84.21 (4) and 83.55 (3)° with respect to the thia-diazole and 4-methoxy-phenyl rings, respectively. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

摘要

在标题化合物C(18)H(13)Cl(2)N(3)O(2)S(2)的分子中,噻唑烷酮环呈信封式构象,硫原子偏离其他环原子平面0.394(3)Å。噻二唑环相对于4-甲氧基苯基环的二面角为7.40(4)°。分子内的C-H⋯S、C-H⋯N和C-H⋯Cl氢键导致形成两个平面和两个非平面的五元环。平面五元环的二面角为6.23(3)°。2,4-二氯苯基环相对于噻二唑环和4-甲氧基苯基环的二面角分别为84.21(4)°和83.55(3)°。在晶体结构中,分子间的C-H⋯O氢键将分子连接成中心对称的二聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/371f/2961251/ed255a6838f0/e-64-0o795-fig1.jpg

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