Information card for entry 8104839

Structure parameters

• Formula: C20 H18 F N O2
• Calculated formula: C20 H18 F N O2
• Title of publication: Crystal structure of diethyl 3,9-bis(4-fluorophenyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11]dodecane-1,5-dicarboxylate, C40H36F2N2O4
• Authors of publication: Shao, Han-Qiao; Lu, Yuan-Ming; Lin, Qi-Wei; Wang, Yu-Cai; Xie, Yue-Sheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 385 - 386
• a: 8.0755 ± 0.0007 Å
• b: 19.7663 ± 0.0019 Å
• c: 10.1987 ± 0.0009 Å
• α: 90°
• β: 95.94 ± 0.002°
• γ: 90°
• Cell volume: 1619.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No