Information card for entry 2004975

Structure parameters

• Chemical name: diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
• Formula: C19 H22 N2 O6
• Calculated formula: C19 H22 N2 O6
• SMILES: C1(=C(C(C(=C(N1)C)C(=O)OCC)c1cccc(N(=O)=O)c1)C(=O)OCC)C
• Title of publication: Dimethyl 2,6-Dimethyl-4-(3-nitrophenyl)-pyridine-3,5-dicarboxylate, Diethyl 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, and Diethyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
• Authors of publication: Rowan, K. R.; Holt, E. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1565 - 1570
• a: 14.328 ± 0.004 Å
• b: 15.292 ± 0.003 Å
• c: 8.673 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.3 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.0537
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No