Information card for entry 2222777

Structure parameters

• Chemical name: 3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• Formula: C14 H19 N O6
• Calculated formula: C14 H19 N O6
• SMILES: CCOC(=O)C1=C(C)NC(=C(C1C(=O)O)C(=O)OCC)C
• Title of publication: 3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• Authors of publication: Wu, De-Hong; Hu, Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1748
• a: 7.445 ± 0.004 Å
• b: 9.864 ± 0.005 Å
• c: 11.908 ± 0.002 Å
• α: 104.1 ± 0.03°
• β: 97.808 ± 0.009°
• γ: 111.658 ± 0.01°
• Cell volume: 763.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes