Information card for entry 7107675

Structure parameters

• Chemical name: 1,1'-(4-Ethyl-1-methyl-1,4-dihydropyridine-3,5-diyl)diethanone
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: O=C(C1=CN(C)C=C(C1CC)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: 10.6949 ± 0.0003 Å
• b: 9.1552 ± 0.0003 Å
• c: 11.6695 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.61 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• 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