Information card for entry 7126903

Structure parameters

• Common name: nifedipine
• Formula: C17 H18 N2 O6
• Calculated formula: C17 H18 N2 O6
• SMILES: O(C(=O)C1=C(NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C)C)C
• Title of publication: A general method for cultivating single crystals from melt microdroplets.
• Authors of publication: Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9950 - 9953
• a: 10.6219 ± 0.0004 Å
• b: 10.4085 ± 0.0004 Å
• c: 14.78 ± 0.0005 Å
• α: 90°
• β: 94.879 ± 0.003°
• γ: 90°
• Cell volume: 1628.13 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No