Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)

organic compounds

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.

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[ doi:10.1107/S010827011301771X/uk3071Isup3.cml ]
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