Information card for entry 2214499

Structure parameters

• Chemical name: Diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C19 H22 Br N O4
• Calculated formula: C19 H22 Br N O4
• SMILES: Brc1ccc(C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC)cc1
• Title of publication: Diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Boulcina, Raouf; Bouacida, Sofiane; Roisnel, Thierry; Debache, Abdelmadjid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3635 - o3636
• a: 10.0597 ± 0.0005 Å
• b: 7.4244 ± 0.0004 Å
• c: 24.3726 ± 0.0013 Å
• α: 90°
• β: 98.126 ± 0.002°
• γ: 90°
• Cell volume: 1802.05 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes