Information card for entry 7107672

Structure parameters

• Chemical name: 1,1'-(1-Allyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: O=C(C1=CN(C=C(C1c1ccc(N(=O)=O)cc1)C(=O)C)CC=C)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: 8.0656 ± 0.0003 Å
• b: 8.3174 ± 0.0003 Å
• c: 12.3033 ± 0.0004 Å
• α: 95.465 ± 0.002°
• β: 99.984 ± 0.002°
• γ: 93.148 ± 0.002°
• Cell volume: 807.02 ± 0.05 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: 0.0622
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No