Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 1 (January 2012)


organic compounds



zl2435 scheme

Acta Cryst. (2012). E68, o91    [ doi:10.1107/S1600536811052706 ]

3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1[lambda]6,2-benzothiazin-2-yl)methyl]benzonitrile

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

Abstract: There are two independent molecules in the asymmetric unit of the title compound, C23H17N2O4S, with significant differences in their conformations, e.g. the benzene rings of the benzothiazine and benzonitrile units are inclined at 28.19 (10) and 17.89 (7)° in the two molecules, 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 molecules, showing different degrees of rotation of this group. In both molecules, the heterocyclic thiazine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427 (6) and 0.365 (6) Å, respectively, in one molecule 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 intermolecular C-H...O hydrogen bonds and further consolidated by intramolecular O-H...O hydrogen bonds.


htmldisplay filedownload file

Hyper-Text Markup Language (HTML) file (127.8 kbytes)
[ doi:10.1107/S1600536811052706/zl2435sup0.html ]
Supplementary materials


cmldisplay filedownload file

Chemical Markup Language (CML) file (7.4 kbytes)
[ doi:10.1107/S1600536811052706/zl2435Isup3.cml ]
Supplementary material


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster