Information card for entry 2227741

Structure parameters

• Common name: Nifedipine‒pyrazine (2/1)
• Chemical name: 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate‒pyrazine (2/1)
• Formula: C19 H20 N3 O6
• Calculated formula: C19 H20 N3 O6
• SMILES: c1cnccn1.C1(=C(C(C(=C(C)N1)C(=O)OC)c1c(cccc1)N(=O)=O)C(=O)OC)C
• Title of publication: Nifedipine‒pyrazine (2/1)
• Authors of publication: Schultheiss, Nate; Roe, Melanie; Smit, Jared P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2297 - o2298
• a: 13.6278 ± 0.0014 Å
• b: 9.1594 ± 0.0009 Å
• c: 14.4432 ± 0.0014 Å
• α: 90°
• β: 94.841 ± 0.004°
• γ: 90°
• Cell volume: 1796.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes