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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?? [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.

SUBMITTER: Caracelli I

PROVIDER: S-EPMC4350730 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane.

Caracelli Ignez I Zukerman-Schpector Julio J Stefani Hélio A HA Gozhina Olga O Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150213 Pt 3

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 su ...[more]

PMID: 25844237

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