Information card for entry 8106551

Structure parameters

• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• Title of publication: Crystal structure of 4-(4-hydroxy-3-methoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester, C21H25NO5
• Authors of publication: Hao, Wen-Jing; Xu, Xiao-Yan; Zhang, Dai-Zun; Han, Rui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 409 - 410
• a: 10.4501 ± 0.0019 Å
• b: 15.75 ± 0.003 Å
• c: 12.043 ± 0.002 Å
• α: 90°
• β: 102.625 ± 0.003°
• γ: 90°
• Cell volume: 1934.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No