Information card for entry 1555981

Structure parameters

• Formula: C22 H19 Br O2
• Calculated formula: C22 H19 Br O2
• SMILES: Brc1cc([C@H](CC(=O)c2ccccc2)c2ccccc2)c(OC)cc1
• Title of publication: Aryloxymethyltrifluoroborates for Rhodium-Catalyzed Asymmetric Conjugate Arylation. o-Methoxyarylation through 1,4-Rhodium Shift.
• Authors of publication: Ming, Jialin; Hayashi, Tamio
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6452 - 6455
• a: 11.8971 ± 0.0006 Å
• b: 5.9845 ± 0.0003 Å
• c: 12.3079 ± 0.0007 Å
• α: 90°
• β: 95.961 ± 0.002°
• γ: 90°
• Cell volume: 871.56 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No