Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)


organic compounds



uk3071 scheme

Acta Cryst. (2013). C69, 901-903    [ doi:10.1107/S010827011301771X ]

N-tert-Butyl-N'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA2 receptor antagonist

S.-M. Bambi-Nyanguile, P. Mangwala Kimpende, B. Pirotte and L. Van Meervelt

Abstract: The title compound, C19H21N3O4S, crystallizes in the space group P2/c with two molecules in the asymmetric unit. The conformation of both molecules is very similar and is mainly determined by an intramolecular N-H...O hydrogen bond between a urea N atom and a sulfonyl O atom. The O and second N atom of the urea groups are involved in dimer formation via N-H...O hydrogen bonds. The intramolecular hydrogen-bonding motif and conformation of the C-SO2-NH(C=O)-NH-C fragment are explored and compared using the Cambridge Structural Database and theoretical calculations. The crystal packing is characterized by [pi]-[pi] stacking between the 5-cyanobenzene rings.

Formula: C19H21N3O4S

Keywords: crystal structure; urea derivatives; pharmaceutical compounds; TXA2 receptor antagonist.


cmldisplay filedownload file

Chemical Markup Language (CML) file (2.6 kbytes)
[ doi:10.1107/S010827011301771X/uk3071Isup3.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