Crystal structure of 5-(1,3-di­thian-2-yl)-2H-1,3-benzodioxole

Acta Crystallographica Section E: Crystallographic Communications

Tiekink, E.R.T.³  Zukerman-Schpector, J.⁴  Caracelli, I.⁶  Stefani, H.A.⁸  Gozhina, O.⁹ 

[1] Departamento de FarmáDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia;Departmento de FíDepartmento de Quícia, Faculdade de Ciêmica, Universidade Federal de Sãncias Farmacêo Carlos, 13565-905 São Carlos, SP, Brazil;o Paulo, 05508-900 São Paulo-SP, Brazil;sica, Universidade Federal de Sãuticas, Universidade de Sã

关键词: CRYSTAL STRUCTURE;    1,3-DITHIANE;    CONFORMATION;    1,3-BENZODIOXOLE;    C-H...[PI] INTERACTIONS;   

DOI  :  10.1107/S2056989015002455

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In the title compound, C11H12O2S2, two independent but virtually superimposable mol­ecules, A and B, comprise the asymmetric unit. In each mol­ecule, the 1,3-di­thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (mol­ecule A) and 85.69 (8)° (mol­ecule B) with the least-squares plane through the 1,3-di­thiane ring. The difference between the mol­ecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in mol­ecule A (the methyl­ene C atom is the flap) and almost planar in mol­ecule B (r.m.s. deviation = 0.046 Å). In the crystal, mol­ecules of A self-associate into supra­molecular zigzag chains (generated by glide symmetry along the c axis) via methyl­ene C—H⋯π inter­actions. Mol­ecules of B form similar chains. The chains pack with no specific directional inter­molecular inter­actions between them.

【 授权许可】

CC BY