Information card for entry 4126324

Structure parameters

• Formula: C17 H16 Br F O3
• Calculated formula: C17 H16 Br F O3
• SMILES: Brc1ccc(cc1)C(=O)OCC[C@](O)(CF)c1ccccc1
• Title of publication: Practical, Broadly Applicable, α-Selective, Z-Selective, Diastereoselective, and Enantioselective Addition of Allylboron Compounds to Mono-, Di-, Tri-, and Polyfluoroalkyl Ketones.
• Authors of publication: van der Mei, Farid W.; Qin, Changming; Morrison, Ryan J.; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 26
• Pages of publication: 9053 - 9065
• a: 5.7041 ± 0.0007 Å
• b: 7.4617 ± 0.0009 Å
• c: 35.703 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No