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Crystal structure of (E)-2-cyano-3-(12-methyl-12H-benzo[b]pheno-thia-zin-11-yl)acrylic acid.

ABSTRACT: In the title compound, C21H14N2O2S, a donor-acceptor type of benzo[b]pheno-thia-zine (bpz) derivative, the thia-zine ring adopts a boat conformation and the bond-angle sum at the N atom is 360.0°. The dihedral angle between the benzene ring and the naphthelene ring system fused to the thia-zine ring is 32.76?(5)°. In the crystal, carb-oxy-lic-acid inversion dimers linked by pairs of O-H?O hydrogen bonds generate R 2 (2)(8) loops. Aromatic ?-? stacking [shortest centroid-centroid separaton = 3.5242?(13)Å] consolidates the structure and very weak C-H?O and C-H?N inter-actions also occur.

SUBMITTER: Watanabe M 

PROVIDER: S-EPMC4186111 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of (E)-2-cyano-3-(12-methyl-12H-benzo[b]pheno-thia-zin-11-yl)acrylic acid.

Watanabe Motonori M   Ishihara Tatsumi T  

Acta crystallographica. Section E, Structure reports online 20140820 Pt 9

In the title compound, C21H14N2O2S, a donor-acceptor type of benzo[b]pheno-thia-zine (bpz) derivative, the thia-zine ring adopts a boat conformation and the bond-angle sum at the N atom is 360.0°. The dihedral angle between the benzene ring and the naphthelene ring system fused to the thia-zine ring is 32.76 (5)°. In the crystal, carb-oxy-lic-acid inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 (2)(8) loops. Aromatic π-π stacking [shortest centroid-centroid separaton = 3.52  ...[more]

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