Saeed Sohail, Rashid Naghmana, Tahir Arifa, Jones Peter G
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 15;65(Pt 8):o1870-1. doi: 10.1107/S1600536809025884.
The title compound, C(14)H(10)BrN(3)O(3)S, crystallizes as two concomitant polymorphs that differ in colour (one yellow and one colourless). Only the structure of the colourless form could be determined. The mol-ecule exists in the thio-amide form with an intra-molecular N-H⋯O=C hydrogen bond across the thio-urea system. Mol-ecules are linked into layers parallel to (120) by Br⋯O(nitro) contacts [3.103 (1) Å], classical hydrogen bonds from the other NH function to the S atom and N(nitro)⋯O=C contacts. The layers are linked by weak C-H⋯O(nitro) hydrogen bonds to produce the observed three-dimensional network.
标题化合物C(14)H(10)BrN(3)O(3)S以两种伴随的多晶型物形式结晶，它们颜色不同（一种为黄色，一种为无色）。仅确定了无色形式的结构。分子以硫代酰胺形式存在，通过硫脲体系存在分子内N-H⋯O=C氢键。分子通过Br⋯O（硝基）接触[3.103 (1) Å]、另一个NH官能团与S原子之间的经典氢键以及N（硝基）⋯O=C接触连接成平行于(120)的层。这些层通过弱C-H⋯O（硝基）氢键连接以产生观察到的三维网络。
