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 85.62â (9) (mol-ecule A) and 85.69â (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 = 0.046â à ). 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-Hâ¯Ï inter-actions. Mol-ecules of B form similar chains. The chains pack with no specific directional inter-molecular inter-actions between them.
Crystal structure of 5-(1,3-di-thian-2-yl)-2H-1,3-benzodioxole.
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作者:Zukerman-Schpector Julio, Caracelli Ignez, Stefani Hélio A, Gozhina Olga, Tiekink Edward R T
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2015 | 起止号: | 2015 Feb 13; 71(Pt 3):o167-8 |
| doi: | 10.1107/S2056989015002455 | ||
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