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2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane.

ABSTRACT: The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252?(15)?Å, ? = 6.71?(13) and ? = 50.4?(11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O-N-C-C = -3.2?(2)°]. The mol-ecule has an L-shape with a C-C-C-C torsion angle of -74.15?(17)° for the atoms of the methyl group and the dithiane-benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter-actions.

SUBMITTER: Mirosova P 

PROVIDER: S-EPMC3379401 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane.

Mirošová Pavla P   Nečas Marek M   Vícha Robert R  

Acta crystallographica. Section E, Structure reports online 20120519 Pt 6

The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O-N-C-C = -3.2 (2)°]. The mol-ecule has an L-shape with a C-C-C-C torsion angle of -74.15 (17)° for the atoms of the methyl group and the dithiane-benzene linkage. The crysta  ...[more]

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