Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 5 (May 2013)


organic compounds



tk5214 scheme

Acta Cryst. (2013). E69, o708    [ doi:10.1107/S1600536813009598 ]

(Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one

R. Selvakumar, M. Bakthadoss, S. Vijayakumar and S. Murugavel

Abstract: In the title compound, C18H17NO3S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N-H...O and C-H...O hydrogen bonds, generating alternating R22(8) and R22(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via S...C [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C-H...[pi] and [pi]-[pi] interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) .


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