Information card for entry 2014420

Structure parameters

• Common name: zafirlukast monohydrate
• Chemical name: 4-(5-cyclopentyloxycarbonylamino-1-methylindol- 3-ylmethyl)-3-methoxy-N-(o-tolylsulfonyl)benzamide monohydrate
• Formula: C31 H35 N3 O7 S
• Calculated formula: C31 H35 N3 O7 S
• SMILES: S(=O)(=O)(NC(=O)c1cc(OC)c(Cc2c3cc(NC(=O)OC4CCCC4)ccc3n(c2)C)cc1)c1ccccc1C.O
• Title of publication: Solvates of zafirlukast
• Authors of publication: Goldring, Dmitry; Botoshansky, Mark; Khalfin, Rafail L.; Pertsikov, Boris; Nisnevitch, Gennady; Ponomarev, Victor; Zaltzman, Igor; Gutman, Arie; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o843 - o846
• a: 9.983 ± 0.002 Å
• b: 31.58 ± 0.006 Å
• c: 10.192 ± 0.002 Å
• α: 90°
• β: 111.55 ± 0.03°
• γ: 90°
• Cell volume: 2988.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes