Information card for entry 7107676

Structure parameters

• Chemical name: 1,1'-(2-Methoxy-4-(4-nitrophenyl)-1-phenyl-1,2,3,4-tetrahydropyridine-3,5-diyl) diethanone
• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: O=C(C1=CN([C@H](OC)[C@H]([C@@H]1c1ccc(N(=O)=O)cc1)C(=O)C)c1ccccc1)C.O=C(C1=CN([C@@H](OC)[C@@H]([C@H]1c1ccc(N(=O)=O)cc1)C(=O)C)c1ccccc1)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: 11.9899 ± 0.0006 Å
• b: 15.0103 ± 0.0008 Å
• c: 10.9303 ± 0.0006 Å
• α: 90°
• β: 98.151 ± 0.01°
• γ: 90°
• Cell volume: 1947.28 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0524
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• 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