Zukerman-Schpector Julio, Caracelli Ignez, Stefani Hélio A, Gozhina Olga, Tiekink Edward R T
Departmento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Departmento de Física, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Acta Crystallogr E Crystallogr Commun. 2015 Feb 13;71(Pt 3):o179-80. doi: 10.1107/S2056989015002832. eCollection 2015 Mar 1.
In the title compound, C10H11BrS2, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromo-benzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12)° with the least-squares plane through the 1,3-di-thiane ring. Thus, to a first approximation the mol-ecule has mirror symmetry with the mirror containing the bromo-benzene ring and the 1,4-disposed C atoms of the 1,3-di-thiane ring. In the crystal, mol-ecules associate via weak methyl-ene-bromo-benzene C-H⋯π and π-π [Cg⋯Cg = 3.7770 (14) Å for centrosymmetrically related bromo-benzene rings] inter-actions, forming supra-molecular layers parallel to [10-1]; these stack with no specific inter-molecular inter-actions between them.
在标题化合物C₁₀H₁₁BrS₂中,1,3 - 二噻烷环呈椅式构象,1,4位的C原子位于其余四个原子的上方和下方。溴苯环占据赤道位置,并与通过1,3 - 二噻烷环的最小二乘平面形成86.38 (12)°的二面角。因此,初步近似来看,分子具有镜面对称性,镜面包含溴苯环和1,3 - 二噻烷环中1,4位的C原子。在晶体中,分子通过弱的亚甲基 - 溴苯C - H⋯π和π - π [对于中心对称相关的溴苯环,Cg⋯Cg = 3.7770 (14) Å]相互作用缔合,形成平行于[10 - 1]的超分子层;这些层之间没有特定的分子间相互作用而堆叠在一起。