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Bosentan monohydrate

In the title compound, C(27)H(29)N(5)O(6)S·H(2)O {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 b...

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Detalles Bibliográficos
Autores principales: Kaur, Manpreet, Jasinski, Jerry P., Keeley, Amanda C., Yathirajan, H. S., Betz, Richard, Gerber, Thomas, Butcher, Ray J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588285/
https://www.ncbi.nlm.nih.gov/pubmed/23476382
http://dx.doi.org/10.1107/S1600536812048969
Descripción
Sumario:In the title compound, C(27)H(29)N(5)O(6)S·H(2)O {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%.