Crystal structure of 5-(1,3-di-thian-2-yl)-2H-1,3-benzodioxole.

ABSTRACT: In the title compound, C11H12O2S2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. In each mol-ecule, the 1,3-di-thiane 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) (mol-ecule A) and 85.69?(8)° (mol-ecule B) with the least-squares plane through the 1,3-di-thiane ring. The difference between the mol-ecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in mol-ecule A (the methyl-ene C atom is the flap) and almost planar in mol-ecule B (r.m.s. deviation = 0.046?Å). In the crystal, mol-ecules of A self-associate into supra-molecular zigzag chains (generated by glide symmetry along the c axis) via methyl-ene C-H?? inter-actions. Mol-ecules of B form similar chains. The chains pack with no specific directional inter-molecular inter-actions between them.

SUBMITTER: Zukerman-Schpector J 

PROVIDER: S-EPMC4350690 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature