Information card for entry 8106302

Structure parameters

• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: O(C)C(=O)C1=C(NC2=C(C1c1cc(C#N)ccc1)C(=O)CC(C)(C)C2)C
• Title of publication: Crystal structure of methyl 4-(3-cyanophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylate, C21H22N2O3
• Authors of publication: Meng, Qing-Hua; Long, Xu; Liu, Jing-Li; Zhang, Shuan; Zhang, Guang-Hui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 805 - 806
• a: 15.093 ± 0.002 Å
• b: 13.896 ± 0.002 Å
• c: 17.501 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3670.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No