Information card for entry 4118184

Structure parameters

• Formula: C15 H14 Br F3 O3
• Calculated formula: C15 H14 Br F3 O3
• SMILES: Brc1ccc2C(=O)[C@@](Cc2c1)(C(F)(F)F)C(=O)OC(C)(C)C
• Title of publication: Highly Enantioselective Copper-Catalyzed Electrophilic Trifluoromethylation of β-Ketoesters
• Authors of publication: Qing-Hai Deng; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10769 - 10772
• a: 6.275 ± 0.004 Å
• b: 7.387 ± 0.003 Å
• c: 16.399 ± 0.007 Å
• α: 90°
• β: 94.918 ± 0.011°
• γ: 90°
• Cell volume: 757.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0386
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No