Information card for entry 8106499

Structure parameters

• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: N1C(=C(C(=O)OCC)C(C2=C1CC(C)(C)CC2=O)c1cccc(OC)c1)C
• Title of publication: Crystal structure of 4-(3-Methoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester, C22H27NO4
• Authors of publication: Li, Jiangtao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 251 - 252
• a: 7.468 ± 0.003 Å
• b: 9.442 ± 0.003 Å
• c: 14.134 ± 0.005 Å
• α: 82.725 ± 0.005°
• β: 84.077 ± 0.005°
• γ: 72.585 ± 0.005°
• Cell volume: 941 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No