Information card for entry 8106325

Structure parameters

• Formula: C20 H22 Br N O3
• Calculated formula: C20 H22 Br N O3
• Title of publication: Crystal structure of methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C20H22BrNO3
• Authors of publication: Ren, Tao-Wen; Xiao, Xing-Peng; Li, Bai-Yu; Zhao, Yu-Mei; Peng, Shao-Peng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 863 - 864
• a: 9.597 ± 0.002 Å
• b: 18.236 ± 0.005 Å
• c: 11.64 ± 0.003 Å
• α: 90°
• β: 111.355 ± 0.005°
• γ: 90°
• Cell volume: 1897.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No