Information card for entry 2237235

Structure parameters

• Chemical name: 4-<i>tert</i>-butyl-<i>N</i>-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)- 2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate
• Formula: C27 H31 N5 O7 S
• Calculated formula: C27 H31 N5 O7 S
• SMILES: S(=O)(=O)(Nc1nc(nc(OCCO)c1Oc1c(OC)cccc1)c1ncccn1)c1ccc(cc1)C(C)(C)C.O
• Title of publication: Bosentan monohydrate
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Betz, Richard; Gerber, Thomas; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o12 - o13
• a: 12.3393 ± 0.0004 Å
• b: 15.1238 ± 0.0006 Å
• c: 14.6988 ± 0.0004 Å
• α: 90°
• β: 95.037 ± 0.003°
• γ: 90°
• Cell volume: 2732.45 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes