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-HO, O-HN and N-HO hydrogen bonds with a single water molecule, and weak O-HN 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%.


	Hyper-Text Markup Language (HTML) file [ doi:10.1107/S1600536812048969/tk5176sup0.html ] Supplementary materials

	Chemical Markup Language (CML) file (10.3 kbytes) [ doi:10.1107/S1600536812048969/tk5176Isup3.cml ] Supplementary material

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