Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 9 (September 2012)


organic compounds



lh5517 scheme

Acta Cryst. (2012). E68, o2802    [ doi:10.1107/S1600536812036653 ]

2-[2-(2-Chlorophenyl)-2-oxoethyl]-2,3-dihydro-1[lambda]6,2-benzothiazole-1,1,3-trione

N. Sattar, H. L. Siddiqui, N. Ahmad, T. Hussain and M. Parvez

Abstract: The asymmetric unit of the title compound, C15H10ClNO4S, contains two independent conformers wherein the 2-chlorophenyl group in one is rotated by approximately 180° compared to the other molecule. This affects the S-N-C-C(=O) and N-C-C(=O)-C torsion angles giving vlaues of -87.0 (2) and 158.7 (2)° in one molecule and -104.3 (2) and -173.4 (2)° in the other. The benzisothiazole ring systems in the two molecules are essentially planar (r.m.s. deviations = 0.017 and 0.010 Å) and form dihedral angles of 73.53 (7) and 73.26 (6)° with the benzene rings. In the crystal, there are weak [pi]-[pi] interactions between the benzene rings of the benzisothiazole groups and symmetry-related chlorobenzene rings with centroid-centroid distances of 3.6178 (13) and 3.6267 (15) Å. In addition, pairs of weak intermolecular C-H...O hydrogen bonds form inversion dimers which are connected by further C-H...O hydrogen bonds into a three-dimensional network.


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