Information card for entry 2207039

Structure parameters

• Chemical name: Ethyl 2-methyl-4-(2,3-dimethoxylphenyl)-5-cyano-6-oxo- pyridin-3-carboxylate
• Formula: C18 H18 N2 O5
• Calculated formula: C18 H18 N2 O5
• SMILES: c1(=O)c(c(c(c(C)[nH]1)C(=O)OCC)c1c(c(ccc1)OC)OC)C#N
• Title of publication: Ethyl 5-cyano-4-(2,3-dimethoxyphenyl)-2-methyl-6-oxopyridine-3-carboxylate
• Authors of publication: Wang, Yu-Cheng; Wang, Xiang-Shan; Zeng, Zhao-Sen; Shi, Da-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3261 - o3263
• a: 15.2031 ± 0.0014 Å
• b: 7.5946 ± 0.0007 Å
• c: 15.127 ± 0.0014 Å
• α: 90°
• β: 100.143 ± 0.002°
• γ: 90°
• Cell volume: 1719.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes