Information card for entry 8106450

Structure parameters

• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: N1C2=C(C(=O)CCC2)C(C(=C1C)C(=O)OCC)c1cc(C)c(C)cc1
• Title of publication: Crystal structure of 4-(3,4-dimethyl-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester, C21H25NO3
• Authors of publication: Meng, Jing; Dai, Yifei; Sui, Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 111 - 112
• a: 7.336 ± 0.004 Å
• b: 10.825 ± 0.004 Å
• c: 12.322 ± 0.003 Å
• α: 70.94 ± 0.018°
• β: 75.965 ± 0.019°
• γ: 82.483 ± 0.019°
• Cell volume: 895.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No