Information card for entry 2235700

Structure parameters

• Chemical name: Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1)C(=O)CC(C2)(C)C
• Title of publication: Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Kurbanova, Malahat M.; Huseynov, Elnur Z.; Gurbanov, Atash V.; Maharramov, Abel M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2233
• a: 7.3523 ± 0.0004 Å
• b: 9.6349 ± 0.0005 Å
• c: 13.9495 ± 0.0007 Å
• α: 98.37 ± 0.001°
• β: 91.778 ± 0.001°
• γ: 106.291 ± 0.001°
• Cell volume: 935.7 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes