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Crystal structure of 2-(4-methyl-phen-yl)-4H-1,3-benzo-thia-zine.

ABSTRACT: In the title compound, C15H13NS, the thia-zine ring adopts a boat conformation. The dihedral angle between the planes of the benzene ring of the benzo-thia-zine unit and the tolyl ring is 19.52?(9)°. In the crystal, mol-ecules are linked by weak C-H?? inter-actions into a tape structure along the b-axis direction.

SUBMITTER: Sandhya NC

PROVIDER: S-EPMC4384615 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of 2-(4-methyl-phen-yl)-4H-1,3-benzo-thia-zine.

Sandhya N C NC Chandra Suresha G P GP Lokanath N K NK Mahendra M M

Acta crystallographica. Section E, Crystallographic communications 20150103 Pt 2

In the title compound, C15H13NS, the thia-zine ring adopts a boat conformation. The dihedral angle between the planes of the benzene ring of the benzo-thia-zine unit and the tolyl ring is 19.52 (9)°. In the crystal, mol-ecules are linked by weak C-H⋯π inter-actions into a tape structure along the b-axis direction. ...[more]

PMID: 25878878

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Crystal structure of ethyl 4-(2-chloro-phen-yl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzo-thia-zole-3-carboxyl-ate.

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Project description:The crystal structures of isomeric rac-2-(4-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (1) and (2S)-2-(3-nitro-phen-yl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thia-zin-4-one (C16H14N2O3S) (2) are reported here. While 1 crystallizes in a centrosymmetric space group, the crystal of 2 chosen for data collection has mol-ecules only with (2S) chirality. This is the result of spontaneous resolution during crystallization, as the synthesis produces a racemic mixture. A crystal with (2R) mol-ecules was also found in the same crystallization vial (structure factors available). The six-membered thia-zine ring in both 1 and 2 displays an envelope conformation with the S atom forming the flap. The aryl rings in both structures adopt an approximate V shape with angles between their planes of 46.97 (14)° in 1 and 58.37 (10)° in 2. In both structures, the mol-ecules form layers in the ab plane. Within such a layer in 1, one of the O atoms of the nitro-phenyl group accepts a C-H⋯O hydrogen bond from the CH group at position 5 of the thia-zine ring of a mol-ecule of opposite chirality, forming chains along the a-axis direction. Each of the thia-zine rings also participate in C-H⋯O bonds with the same carbon atom as above, resulting in chains along the b-axis direction, albeit of monochiral type. Adjacent layers are consolidated along the c-axis direction by pairs of parallel hydrogen bonds (C-H⋯O type) between the nitro-phenyl groups of enanti-omers. In 2, the two C-H⋯O hydrogen bonds contribute to chain formation along the b-axis direction. Weak edge-to-face inter-actions between the aryl groups of neighbouring mol-ecules in 1, and C-H⋯π inter-actions between a thia-zine ring CH group and a phenyl group of a neighboring mol-ecule in 2 are also observed.

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2-(3-Nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:The title compound, C20H14N2O3S, has three aromatic rings, viz. (i) a phenyl ring, (ii) a 3-nitro-phenyl and (iii) a 1,3-benzo-thia-zine fused-ring system. The dihedral angle between (i) and (ii) is 85.31?(15)°, between (ii) and (iii) is 81.33?(15)° and between (i) and (iii) is 75.73?(15)°. The six-membered 1,3-thia-zine ring has an envelope conformation with the C atom in the 2-position forming the flap. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming a three-dimensional network.

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| S-EPMC3685117 | biostudies-literature

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