Information card for entry 7107671

Structure parameters

• Chemical name: 1,1'-(4-(4-Nitrophenyl)-1-phenyl-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: O=C(C1=CN(C=C(C1c1ccc(N(=O)=O)cc1)C(=O)C)c1ccccc1)C
• Title of publication: A multicomponent formal [1+2+2+1]-cycloaddition for the Synthesis of dihydropyridines
• Authors of publication: P. Ricardo Girling; Andrei Batsanov; Hong Shen; Andrew Whiting
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4893 - 4895
• a: 8.7082 ± 0.0006 Å
• b: 10.1835 ± 0.0005 Å
• c: 11.0221 ± 0.0008 Å
• α: 100.666 ± 0.005°
• β: 110.831 ± 0.006°
• γ: 97.843 ± 0.005°
• Cell volume: 875.72 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0519
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No