Information card for entry 4501640

Structure parameters

• Formula: C19 H24 N2 O7 S
• Calculated formula: C19 H24 N2 O7 S
• SMILES: O=N(=O)c1c(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)cccc1.S(=O)(C)C
• Title of publication: Toward Novel Pseudo-Polymorphs of Nifedipine: Elucidation of a Slow Crystallization Process
• Authors of publication: Klimakow, Maria; Rademann, Klaus; Emmerling, Franziska
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2693
• a: 8.026 ± 0.0006 Å
• b: 11.9102 ± 0.0009 Å
• c: 12.2806 ± 0.0009 Å
• α: 68.282 ± 0.004°
• β: 76.974 ± 0.004°
• γ: 81.013 ± 0.004°
• Cell volume: 1059.08 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No