Information card for entry 8106317

Structure parameters

• Formula: C20 H22 Cl N O3
• Calculated formula: C20 H22 Cl N O3
• SMILES: N1C(=C(C(=O)OC)C(C2=C1CC(CC2=O)(C)C)c1ccc(Cl)cc1)C
• Title of publication: Redetermination of methyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylate, C20H22ClNO3
• Authors of publication: Wang, Qian-Qian; Wang, Da-Xiang; Liu, Qian-Qian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 837 - 838
• a: 9.275 ± 0.005 Å
• b: 18.213 ± 0.009 Å
• c: 11.403 ± 0.006 Å
• α: 90°
• β: 109.718 ± 0.009°
• γ: 90°
• Cell volume: 1813.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0788
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No