Information card for entry 4514138

Structure parameters

• Formula: C46 H40 Br2 N2 O2
• Calculated formula: C46 H40 Br2 N2 O2
• Title of publication: Accessing Axially Chiral Biaryls via Organocatalytic Enantioselective Dynamic-Kinetic Resolution-Semipinacol Rearrangement
• Authors of publication: Liu, Yi; Tse, Ying-Lung Steve; Kwong, Fuk Yee; Yeung, Ying-Yeung
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 4435
• a: 11.3349 ± 0.0006 Å
• b: 12.8075 ± 0.0005 Å
• c: 13.5019 ± 0.0006 Å
• α: 76.483 ± 0.002°
• β: 84.58 ± 0.002°
• γ: 83.915 ± 0.002°
• Cell volume: 1890.13 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No