Information card for entry 2236018

Structure parameters

• Chemical name: Diethyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C21 H26 N2 O5
• Calculated formula: C21 H26 N2 O5
• SMILES: O=C(Nc1ccc(C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC)cc1)C
• Title of publication: Diethyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Zhao, Yiliang; Hibbs, David E.; Groundwater, Paul W.; Wassef, Abram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2536
• a: 11.3359 ± 0.0007 Å
• b: 12.1934 ± 0.0007 Å
• c: 15.3262 ± 0.0009 Å
• α: 90°
• β: 109.745 ± 0.001°
• γ: 90°
• Cell volume: 1993.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes