Information card for entry 7153506

Structure parameters

• Common name: 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine–3,5- diyl)bis(phenyl-methanone
• Chemical name: 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine- -3,5-diyl)bis(phenyl-methanone
• Formula: C29 H27 N O4
• Calculated formula: C29 H27 N O4
• SMILES: N1C(=C(C(C(=C1C)C(=O)c1ccccc1)c1cc(c(cc1)OC)OC)C(=O)c1ccccc1)C
• Title of publication: Synthesis, structural and conformational properties, and gas phase reactivity of 1,4-dihydropyridine ester and ketone derivatives.
• Authors of publication: Giorgi, Gianluca; Adamo, Mauro F. A.; Ponticelli, Fabio; Ventura, Antonio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5339 - 5344
• a: 19.098 ± 0.003 Å
• b: 7.516 ± 0.002 Å
• c: 17.03 ± 0.002 Å
• α: 90°
• β: 103.53 ± 0.005°
• γ: 90°
• Cell volume: 2376.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.107
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No