Caracelli Ignez, Zukerman-Schpector Julio, Stefani Hélio A, Gozhina Olga, Tiekink Edward R T
Departmento de Física, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Departmento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Acta Crystallogr E Crystallogr Commun. 2015 Feb 13;71(Pt 3):o181-2. doi: 10.1107/S2056989015002844. eCollection 2015 Mar 1.
In the title compound, C10H11NO2S2, 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 nitro-benzene substituent occupies an equatorial position and forms a dihedral angle of 88.28 (5)° with the least-squares plane through the 1,3-di-thiane ring. The nitro group is twisted out of the plane of the benzene ring to which it is connected, forming a dihedral angle of 10.12 (3)°. In the crystal, mol-ecules aggregate into supra-molecular zigzag chains (glide symmetry along the c axis) via nitro-benzene N-O⋯π [N-O⋯Cg(benzene) = 3.4279 (18) Å and angle at O = 93.95 (11)°] inter-actions. The chains pack with no specific inter-molecular inter-actions between them.
在标题化合物C₁₀H₁₁NO₂S₂中,1,3 - 二噻烷环呈椅式构象,1,4 - 位的碳原子位于其余四个原子的上方和下方。硝基苯取代基占据赤道位置,与通过1,3 - 二噻烷环的最小二乘平面形成88.28 (5)°的二面角。硝基扭转出与其相连的苯环平面,形成10.12 (3)°的二面角。在晶体中,分子通过硝基苯N - O⋯π [N - O⋯Cg(苯)= 3.4279 (18) Å,O处角度 = 93.95 (11)°]相互作用聚集形成超分子锯齿链(沿c轴具有滑移对称性)。这些链堆积时它们之间没有特定的分子间相互作用。