Information card for entry 2312371

Structure parameters

• Common name: nisoldipine
• Chemical name: (rac)-3-isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C20 H24 N2 O6
• Calculated formula: C20 H24 N2 O6
• 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: 10.7862 ± 0.0001 Å
• b: 15.632 ± 0.0001 Å
• c: 11.9241 ± 0.0001 Å
• α: 90°
• β: 102.528 ± 0.001°
• γ: 90°
• Cell volume: 1962.65 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.0402 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes