Information card for entry 1502538

Structure parameters

• Formula: C21 H17 Br O
• Calculated formula: C21 H17 Br O
• SMILES: Brc1ccc([C@H](CC(=O)c2ccccc2)c2ccccc2)cc1
• Title of publication: Binaphthol-catalyzed asymmetric conjugate arylboration of enones.
• Authors of publication: Turner, Heather M.; Patel, Jignesh; Niljianskul, Nootaree; Chong, J. Michael
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5796 - 5799
• a: 5.7256 ± 0.0018 Å
• b: 16.786 ± 0.005 Å
• c: 17.572 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No