title: Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane.
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.
authors.affiliation: Departmento de Física, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
authors.forename: Ignez
authors.initials: I
authors.lastname: Caracelli
authors.affiliation: Departmento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
authors.forename: Julio
authors.initials: J
authors.lastname: Zukerman-Schpector
authors.affiliation: Departamento de Farmácia, Faculdade de Ciências Farmacêuticas, Universidade de São Paulo, 05508-900 São Paulo-SP, Brazil.
authors.forename: Hélio A
authors.initials: HA
authors.lastname: Stefani
authors.affiliation: Departamento de Farmácia, Faculdade de Ciências Farmacêuticas, Universidade de São Paulo, 05508-900 São Paulo-SP, Brazil.
authors.forename: Olga
authors.initials: O
authors.lastname: Gozhina
authors.affiliation: Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Edward R T
authors.initials: ER
authors.lastname: Tiekink
keywords: 1,3-di­thiane; N—O⋯π inter­actions; conformation; crystal structure
references.citation: Proc Natl Acad Sci U S A. 2008 Sep 16;105(37):13720-3
references.pmid: 18780785
references.citation: Acta Crystallogr E Crystallogr Commun. 2015 Feb 13;71(Pt 3):o179-80
references.pmid: 25844236