Bosentan monohydrate

Kaur, Manpreet and Jasinski, Jerry P. and Keeley, Amanda C. and Yathirajan, H. S. and Betz, Richard and Gerber, Thomas and Butcher, Ray J. (2013) Bosentan monohydrate. Acta Crystallographica Section E, 69 (1). o12-o13. ISSN 2056-9890

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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%.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: C Swapna Library Assistant
Date Deposited: 24 Oct 2019 05:44
Last Modified: 24 Oct 2019 05:44

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