Information card for entry 2005407

Structure parameters

• Chemical name: 3-Ethanoyl-2,7,7-trimethyl-4-phenyl-1,4,5,6,7,8-hexahydro-5-quinolone
• Formula: C20 H23 N O2
• Calculated formula: C20 H23 N O2
• SMILES: N1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccccc1)C(=O)C)C
• Title of publication: Methyl 2,7,7-Trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and 3-Acetyl-2,7,7-trimethyl-4-phenyl-1,4,5,6,7,8-hexahydro-5-quinolone
• Authors of publication: Morales, A. D.; García-Granda, S.; Navarro, M. S.; Diviú, A. M.; Pérez-Barquero, R. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2356 - 2359
• a: 11.046 ± 0.005 Å
• b: 12.7318 ± 0.0008 Å
• c: 12.944 ± 0.005 Å
• α: 90°
• β: 106.68 ± 0.03°
• γ: 90°
• Cell volume: 1743.8 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3249
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1894
• Weighted residual factors for significantly intense reflections: 0.1172
• Goodness-of-fit parameter for all reflections: 0.962
• Goodness-of-fit parameter for significantly intense reflections: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No