Information card for entry 2007334

Structure parameters

• Chemical name: 2,6,6-trimethyl-3-carbethoxy-4-(fluorophenyl)-5-oxo- 1,4,5,6,7,8-hexahydroquinoline
• Formula: C21 H24 F N O3
• Calculated formula: C21 H24 F N O3
• SMILES: Fc1c(C2C(=C(NC3=C2C(=O)C(CC3)(C)C)C)C(=O)OCC)cccc1
• Title of publication: Racemic Ethyl 4-(2-Fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Linden, Anthony; Şafak, Cihat; Şimşek, Rahime
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 879 - 882
• a: 10.95 ± 0.0012 Å
• b: 12.2333 ± 0.0009 Å
• c: 7.1453 ± 0.0006 Å
• α: 90.242 ± 0.007°
• β: 106.042 ± 0.007°
• γ: 85.257 ± 0.008°
• Cell volume: 916.55 ± 0.15 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No