Information card for entry 7107667

Structure parameters

• Chemical name: 1,1'-(1-Benzyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C22 H20 N2 O4
• Calculated formula: C22 H20 N2 O4
• SMILES: O=C(C1=CN(Cc2ccccc2)C=C(C1c1ccc(N(=O)=O)cc1)C(=O)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: 12.4631 ± 0.0006 Å
• b: 11.07 ± 0.0005 Å
• c: 26.6746 ± 0.0012 Å
• α: 90°
• β: 99.542 ± 0.007°
• γ: 90°
• Cell volume: 3629.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• 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