Information card for entry 8106309

Structure parameters

• Formula: C23 H29 N O3
• Calculated formula: C23 H29 N O3
• SMILES: N1C(=C(C(=O)OCC)C(C2=C1CC(CC2=O)(C)C)c1cc(C)c(C)cc1)C
• Title of publication: Crystal structure of ethyl 4-(3,4-dimethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C23H29NO3
• Authors of publication: Chen, Xuanhuang; Wu, Feng; Huang, Manwei; Zheng, Jinqing; Yu, Zhengxi; Chen, Jinhui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 821 - 822
• a: 18.781 ± 0.007 Å
• b: 15.749 ± 0.006 Å
• c: 14.081 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4165 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No