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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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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
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author Kaur, Manpreet
Jasinski, Jerry P.
Keeley, Amanda C.
Yathirajan, H. S.
Betz, Richard
Gerber, Thomas
Butcher, Ray J.
author_facet Kaur, Manpreet
Jasinski, Jerry P.
Keeley, Amanda C.
Yathirajan, H. S.
Betz, Richard
Gerber, Thomas
Butcher, Ray J.
author_sort Kaur, Manpreet
collection PubMed
description 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%.
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spelling pubmed-35882852013-03-08 Bosentan monohydrate Kaur, Manpreet Jasinski, Jerry P. Keeley, Amanda C. Yathirajan, H. S. Betz, Richard Gerber, Thomas Butcher, Ray J. Acta Crystallogr Sect E Struct Rep Online Organic Papers 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%. International Union of Crystallography 2012-12-05 /pmc/articles/PMC3588285/ /pubmed/23476382 http://dx.doi.org/10.1107/S1600536812048969 Text en © Kaur et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Kaur, Manpreet
Jasinski, Jerry P.
Keeley, Amanda C.
Yathirajan, H. S.
Betz, Richard
Gerber, Thomas
Butcher, Ray J.
Bosentan monohydrate
title Bosentan monohydrate
title_full Bosentan monohydrate
title_fullStr Bosentan monohydrate
title_full_unstemmed Bosentan monohydrate
title_short Bosentan monohydrate
title_sort bosentan monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588285/
https://www.ncbi.nlm.nih.gov/pubmed/23476382
http://dx.doi.org/10.1107/S1600536812048969
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