Information card for entry 4132785

Structure parameters

• Formula: C20 H15 Br O3
• Calculated formula: C20 H15 Br O3
• SMILES: Brc1ccc(C(=O)OC[C@@H]2[C@@H](c3cc4ccccc4cc3)O2)cc1
• Title of publication: Synthesis of Enantioenriched Bromohydrins via Divergent Reactions of Racemic Intermediates from Anchimeric Oxygen Borrowing.
• Authors of publication: Cao, Yi-Ming; Lentz, Dieter; Christmann, Mathias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10677 - 10681
• a: 8.048 ± 0.0006 Å
• b: 5.946 ± 0.0004 Å
• c: 34.639 ± 0.003 Å
• α: 90°
• β: 95.953 ± 0.003°
• γ: 90°
• Cell volume: 1648.7 ± 0.2 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: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No