Information card for entry 4128342

Structure parameters

• Formula: C15 H13 Cl3 O2
• Calculated formula: C15 H13 Cl3 O2
• SMILES: ClC(Cl)(Cl)[C@@](O)(CC(=O)C)c1cc2ccccc2cc1
• 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: 8.0561 ± 0.0006 Å
• b: 6.0406 ± 0.0004 Å
• c: 14.5291 ± 0.001 Å
• α: 90°
• β: 98.325 ± 0.002°
• γ: 90°
• Cell volume: 699.59 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No