Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 1 (January 2013)


organic compounds



tk5176 scheme

Acta Cryst. (2013). E69, o12-o13    [ doi:10.1107/S1600536812048969 ]

Bosentan monohydrate

M. Kaur, J. P. Jasinski, A. C. Keeley, H. S. Yathirajan, R. Betz, T. Gerber and R. J. Butcher

Abstract: In the title compound, C27H29N5O6S·H2O {systematic name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate], the dihedral angle between the mean planes of the pyrimidine rings is 27.0 (1)°. The dihedral angle between the mean planes of the benzene rings is 47.7 (8)°, forming a U-shaped channel around the chain of twisted pyrimidine rings. The crystal packing is stabilized by O-H...O, O-H...N and N-H...O hydrogen bonds with a single water molecule, and weak O-H...N intermolecular interactions between the hydroxy group and one of the pyrimidine rings producing an two-dimensional supramolecular array in the bc plane. The title compound studied was a merohedral twin with the major component being approximately 57%.


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