N‐tert‐Butyl‐N′‐[5‐cyano‐2‐(4‐methylphenoxy)phenylsulfonyl]urea, a new TXA2 receptor antagonist
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 π–π stacking between the 5‐cyanobenzene rings.
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Document Type: Research Article
Publication date: August 15, 2013