Information card for entry 4122783

Structure parameters

• Formula: C18 H18 Br Cl O4
• Calculated formula: C18 H18 Br Cl O4
• SMILES: Br[C@H]([C@](O)([C@H](O)c1ccc(Cl)cc1)C(=O)OC)Cc1ccccc1
• Title of publication: Dynamic Kinetic Asymmetric Cross-Benzoin Additions of β-Stereogenic α-Keto Esters.
• Authors of publication: Goodman, C. Guy; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14698 - 14701
• a: 11.2341 ± 0.0004 Å
• b: 5.9399 ± 0.0002 Å
• c: 13.0778 ± 0.0004 Å
• α: 90°
• β: 97.744 ± 0.002°
• γ: 90°
• Cell volume: 864.72 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No