Information card for entry 7107674

Structure parameters

• Chemical name: 1,1'-(1-Allyl-4-(4-methoxyphenyl)-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C19 H21 N O3
• Calculated formula: C19 H21 N O3
• SMILES: O=C(C1=CN(CC=C)C=C(C1c1ccc(OC)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: 8.5218 ± 0.0006 Å
• b: 19.4587 ± 0.0016 Å
• c: 9.7216 ± 0.0007 Å
• α: 90°
• β: 97.456 ± 0.009°
• γ: 90°
• Cell volume: 1598.4 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• 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