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N-乙氧基羰基-N'-(3-苯基-1H-1,2,4-三唑-5-基)硫脲的一种单斜多晶型物。

A monoclinic polymorph of N-eth-oxy-carbonyl-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thio-urea.

作者信息

Dolzhenko Anton V, Tan Geok Kheng, Dolzhenko Anna V, Koh Lip Lin, Chui Wai Keung

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Jul 10;66(Pt 8):o1990-1. doi: 10.1107/S1600536810026164.

Abstract

The title compound, C(12)H(13)N(5)O(2)S {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate}, is a monoclinic polymorph (space group P2(1)/c) which crystallizes with three similar independent mol-ecules in the asymmetric unit. The triazole ring makes dihedral angles of 6.6 (2), 8.4 (2) and 10.6 (2)° with the phenyl ring in the three independent molecules. The structure was previously reported [Dolzhenko et al. (2010a ▶). Acta Cryst., E46, o425] as a triclinic polymorph crystallizing in space group P. Mol-ecules in both polymorphs possess two S(6) rings generated by intra-molecular N-H⋯S and N-H⋯O hydrogen bonds, resulting in similar mol-ecular geometries. However, the two polymorphs differ in the crystal packing. In contrast to the dimers of the triclinic polymorph, mol-ecules of the monoclinic polymorph are connected by inter-molecular N-H⋯S and N-H⋯N hydrogen bonds, forming pseudosymmetric trimers arranged in sheets parallel to (302).

摘要

标题化合物C(12)H(13)N(5)O(2)S {系统名称:乙基N-[N-(3-苯基-1H-1,2,4-三唑-5-基)氨基硫代甲酰基]氨基甲酸酯}是一种单斜晶系多晶型物(空间群P2(1)/c),在不对称单元中结晶出三个相似的独立分子。在这三个独立分子中,三唑环与苯环的二面角分别为6.6 (2)、8.4 (2)和10.6 (2)°。该结构曾被报道[Dolzhenko等人(2010a ▶)。《晶体学报》,E46,o425]为在空间群P中结晶的三斜晶系多晶型物。两种多晶型物中的分子均通过分子内N-H⋯S和N-H⋯O氢键形成两个S(6)环,从而导致相似的分子几何形状。然而,这两种多晶型物在晶体堆积方面存在差异。与三斜晶系多晶型物的二聚体不同,单斜晶系多晶型物的分子通过分子间N-H⋯S和N-H⋯N氢键相连,形成沿(302)平行排列成片的假对称三聚体。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e983/3007582/f52e381543c6/e-66-o1990-fig1.jpg

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