3-[(3-Benzoyl-4-hy-droxy-1,1-dioxo-2H-1?,2-benzothia-zin-2-yl)meth-yl]benzo-nitrile.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothia-zine and benzonitrile units are inclined at 28.19?(10) and 17.89?(7)° in the two mol-ecules, with the centroids of the rings separated by 3.975?(2) and 3.637?(2)?Å, respectively. Moreover, the N-C-C-C torsion angles involving the benzoyl group are 14.3?(5) and 8.2?(5)° in the two mol-ecules, showing different degrees of rotation of this group. In both mol-ecules, the heterocyclic thia-zine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427?(6) and 0.365?(6)?Å, respectively, in one mol-ecule and by 0.356?(6) and 0.432?(6)?Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and further consolidated by intra-molecular O-H?O hydrogen bonds.

SUBMITTER: Sattar N 

PROVIDER: S-EPMC3254442 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature