Information card for entry 4505967

Structure parameters

• Formula: C17 H18 N2 O6
• Calculated formula: C17 H18 N2 O6
• SMILES: O=C(OC)C1=C(NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C)C
• Title of publication: Polymorphism of Nifedipine: Crystal Structure and Reversible Transition of the Metastable β Polymorph
• Authors of publication: Gunn, Erica; Guzei, Ilia A.; Cai, Ting; Yu, Lian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2037
• a: 9.6661 ± 0.0006 Å
• b: 13.7006 ± 0.0008 Å
• c: 14.1184 ± 0.0009 Å
• α: 61.028 ± 0.003°
• β: 79.631 ± 0.004°
• γ: 81.904 ± 0.004°
• Cell volume: 1605.89 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No