Information card for entry 4513446

Structure parameters

• Formula: C31 H33 N3 O6 S
• Calculated formula: C31 H33 N3 O6 S
• SMILES: S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1
• Title of publication: Two New Polymorphic Cocrystals of Zafirlukast: Preparation, Crystal Structure, and Stability Relations
• Authors of publication: Llinas, Antonio; Barbas, Rafael; Font-Bardia, Mercè; Quayle, Michael J.; Velaga, Sitaram; Prohens, Rafel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 4162
• a: 9.578 ± 0.009 Å
• b: 14.436 ± 0.01 Å
• c: 22.027 ± 0.015 Å
• α: 90°
• β: 102.557 ± 0.014°
• γ: 90°
• Cell volume: 2973 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No