Information card for entry 8105539

Structure parameters

• Formula: C26 H27 N O4
• Calculated formula: C26 H27 N O4
• SMILES: N1C(=C(C(=O)OC)C(C2=C1CC(CC2=O)(C)C)c1cccc(Oc2ccccc2)c1)C
• Title of publication: Crystal structure of methyl 4-(3-phenoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C26H27NO4
• Authors of publication: Gou, Wei; Chen, Gang; Chen, Wei-Yong; Li, Wen-Jun; Feng, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 53 - 54
• a: 12.034 ± 0.004 Å
• b: 15.247 ± 0.005 Å
• c: 12.991 ± 0.004 Å
• α: 90°
• β: 115.379 ± 0.006°
• γ: 90°
• Cell volume: 2153.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No