Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane

Acta Crystallogr E Crystallogr Commun. 2015 Feb 13;71(Pt 3):o181-2. doi: 10.1107/S2056989015002844. eCollection 2015 Mar 1.

Abstract

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.

Keywords: 1,3-di­thiane; N—O⋯π inter­actions; conformation; crystal structure.