Information card for entry 7107673

Structure parameters

• Chemical name: 1,1'-(1-Allyl-4-phenyl-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C18 H19 N O2
• Calculated formula: C18 H19 N O2
• SMILES: O=C(C1=CN(CC=C)C=C(C1c1ccccc1)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: 16.2061 ± 0.0007 Å
• b: 10.9226 ± 0.0004 Å
• c: 17.1311 ± 0.0006 Å
• α: 90°
• β: 93.915 ± 0.01°
• γ: 90°
• Cell volume: 3025.3 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No