Information card for entry 2206086

Structure parameters

• Chemical name: Methyl 2,7,7-trimethyl-5-oxo-4-(3-chlorophenyl)-1,4,5,6,7,8- hexahydroquinoline-3-carboxylate
• Formula: C20 H22 Cl N O3
• Calculated formula: C20 H22 Cl N O3
• SMILES: Clc1cc(C2C3=C(NC(=C2C(=O)OC)C)CC(CC3=O)(C)C)ccc1
• Title of publication: Methyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Yu-Ling Li; Bai-Xiang Du; Xiang-Shan Wang; Mei-Mei Zhang; Zhao-Sen Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1634 - o1636
• a: 9.2293 ± 0.0017 Å
• b: 16.506 ± 0.003 Å
• c: 12.354 ± 0.002 Å
• α: 90°
• β: 107.286 ± 0.004°
• γ: 90°
• Cell volume: 1797 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes