Information card for entry 1503277

Structure parameters

• Formula: C24 H20 Br F3 O2
• Calculated formula: C24 H20 Br F3 O2
• SMILES: Brc1ccc(cc1)COC(C)(C)C#C[C@](O)(C(F)(F)F)c1ccc2ccccc2c1
• Title of publication: Cinchona alkaloid-catalyzed asymmetric trifluoromethylation of alkynyl ketones with trimethylsilyl trifluoromethane.
• Authors of publication: Kawai, Hiroyuki; Tachi, Kentaro; Tokunaga, Etsuko; Shiro, Motoo; Shibata, Norio
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5104 - 5107
• a: 8.90935 ± 0.00016 Å
• b: 21.6684 ± 0.0004 Å
• c: 11.1899 ± 0.0008 Å
• α: 90°
• β: 91.493 ± 0.006°
• γ: 90°
• Cell volume: 2159.49 ± 0.16 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 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 significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No