Information card for entry 4128340

Structure parameters

• Formula: C17 H16 Br F O3
• Calculated formula: C17 H16 Br F O3
• SMILES: Brc1ccc(C(=O)OCC[C@](O)(c2ccccc2)CF)cc1
• Title of publication: Catalytic Enantioselective Addition of an Allyl Group to Ketones Containing a Tri-, a Di-, or a Monohalomethyl Moiety. Stereochemical Control Based on Distinctive Electronic and Steric Attributes of C-Cl, C-Br, and C-F Bonds.
• Authors of publication: Fager, Diana C.; Lee, KyungA; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 16125 - 16138
• a: 5.7046 ± 0.0003 Å
• b: 7.4441 ± 0.0004 Å
• c: 35.724 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1517.04 ± 0.14 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: 0.0445
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No