Information card for entry 4513448

Structure parameters

• Formula: C35 H43 N3 O7 S
• Calculated formula: C35 H43 N3 O7 S
• SMILES: S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1.OCCCC
• 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: 10.333 ± 0.004 Å
• b: 36.097 ± 0.013 Å
• c: 9.961 ± 0.003 Å
• α: 90°
• β: 112.768 ± 0.012°
• γ: 90°
• Cell volume: 3426 ± 2 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No