Information card for entry 2312370

Structure parameters

• Common name: nifedipine 1,4-dioxane solvate
• Chemical name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate 1,4-dioxane
• Formula: C19 H22 N2 O7
• Calculated formula: C19 H22 N2 O7
• Title of publication: High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.
• Authors of publication: Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 4 - 12
• a: 14.0927 ± 0.0005 Å
• b: 9.2253 ± 0.0004 Å
• c: 14.5139 ± 0.0005 Å
• α: 90°
• β: 97.164 ± 0.003°
• γ: 90°
• Cell volume: 1872.21 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes