Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 4 (April 2013)

organic compounds

tk5207 scheme

Acta Cryst. (2013). E69, o562-o563    [ doi:10.1107/S1600536813007423 ]


M. Bakthadoss, R. Selvakumar, N. Manikandan and S. Murugavel

Abstract: In the title compound, C18H17NO3S, the seven-membered thiazepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 5.9 (1)°. The molecular conformation is stabilized by an intramolecular C-H...S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H...O and C-H...O hydrogen bonds link inversion-related molecules into dimers, incorporating R12(6) and R22(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H...O hydrogen bonds, forming supramolecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H...[pi] interactions.

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