Information card for entry 2015209

Structure parameters

• Chemical name: (±)-methyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo- 1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C20 H21 F2 N O3
• Calculated formula: C20 H21 F2 N O3
• SMILES: Fc1c(C2C(=C(NC3=C2C(=O)C(CC3)(C)C)C)C(=O)OC)cccc1F
• Title of publication: (±)-Methyl and (±)-ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Linden, Anthony; Şimşek, Rahime; Gündz̈, Miyase; Şafak, Cihat
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o731 - o734
• a: 7.2055 ± 0.0002 Å
• b: 9.6702 ± 0.0004 Å
• c: 12.9606 ± 0.0006 Å
• α: 93.9639 ± 0.0019°
• β: 92.624 ± 0.002°
• γ: 107.904 ± 0.002°
• Cell volume: 855.15 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes