Information card for entry 2005406

Structure parameters

• Chemical name: Methyl 2,7,7-Trimethyl-4(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolyl- 3-carboxylate
• Formula: C20 H22 N2 O5
• Calculated formula: C20 H22 N2 O5
• SMILES: N1C(=C(C(C2=C1CC(CC2=O)(C)C)c1cc(ccc1)N(=O)=O)C(=O)OC)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: 11.13 ± 0.004 Å
• b: 13.028 ± 0.004 Å
• c: 24.74 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3587 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No