Information card for entry 2224734

Structure parameters

• Chemical name: 3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: c1(ccccc1c1c(c(C)nc(c1C(=O)OCC(C)C)C)C(=O)OC)N(=O)=O
• Title of publication: 3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• Authors of publication: Chen, Hui; Luo, Jing; Jing, Lin-Lin; Jiang, Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o86
• a: 8.4222 ± 0.0009 Å
• b: 16.585 ± 0.0016 Å
• c: 14.5011 ± 0.0015 Å
• α: 90°
• β: 102.748 ± 0.002°
• γ: 90°
• Cell volume: 1975.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes