Zukerman-Schpector Julio, De Simone Carlos A, Olivato Paulo R, Cerqueira Carlos R, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1099-100. doi: 10.1107/S1600536811012712. Epub 2011 Apr 13.
In the title hydrate, C(16)H(15)BrO(2)SSe·H(2)O, the sulfinyl O atom lies on the opposite side of the mol-ecule to the Se and carbonyl O atoms. The benzene rings form a dihedral angle of 51.66 (17)° and are splayed with respect to each other. The observed conformation allows the water mol-ecules to bridge sulfinyl O atoms via O-H⋯O hydrogen bonds, generating a linear supra-molecular chain along the b axis; the chain is further stabilized by C-H⋯O contacts. The chains are held in place in the crystal structure by C⋯H⋯π and C-Br⋯π inter-actions.
在标题水合物C(16)H(15)BrO(2)SSe·H(2)O中，亚磺酰基O原子位于分子中与Se和羰基O原子相对的一侧。苯环形成的二面角为51.66 (17)°，且相互呈张开状。观察到的构象使水分子通过O—H⋯O氢键连接亚磺酰基O原子，沿b轴生成一条线性超分子链；该链通过C—H⋯O接触进一步稳定。这些链在晶体结构中通过C⋯H⋯π和C—Br⋯π相互作用固定在位。
