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1-(4-氯苯甲酰基)-3-(2,4,6-三氯苯基)硫脲半水合物

1-(4-Chloro-benzo-yl)-3-(2,4,6-trichloro-phen-yl)thio-urea hemihydrate.

作者信息

Khawar Rauf M, Bolte Michael, Badshah Amin

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Dec 17;65(Pt 1):o143. doi: 10.1107/S1600536808041251.

Abstract

The asymmetric unit of the title compound, C(14)H(8)Cl(4)N(2)OS·0.5H(2)O, contains two independent mol-ecules with different conformations with respect to the aromatic ring planes, and one water mol-ecule. The bond lengths and angles are typical of thio-urea compounds of this class. The mol-ecule exists in the solid state in its thione form with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. The dihedral angles between the two aromatic planes are 66.93 (8) and 60.44 (9)° in the two independent mol-ecules. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation and the crystal packing is characterized by N-H⋯O, O-H⋯S and O-H⋯Cl hydrogen bonds.

摘要

标题化合物C(14)H(8)Cl(4)N(2)OS·0.5H(2)O的不对称单元包含两个相对于芳香环平面具有不同构象的独立分子以及一个水分子。键长和键角是此类硫脲化合物的典型特征。该分子在固态时以硫酮形式存在,具有典型的硫脲C-S和C-O键长以及缩短的C-N键。在两个独立分子中,两个芳香平面之间的二面角分别为66.93 (8)°和60.44 (9)°。分子内的N-H⋯O氢键使分子构象稳定,晶体堆积的特征是存在N-H⋯O、O-H⋯S和O-H⋯Cl氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fc8/2968059/68805edad6c9/e-65-0o143-fig1.jpg

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