Information card for entry 4117865

Structure parameters

• Formula: C18 H18 F7 N O3
• Calculated formula: C18 H18 F7 N O3
• SMILES: C(C(F)(F)F)(C(F)(F)F)([C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)F
• Title of publication: A Simple Method for Asymmetric Trifluoromethylation of N-Acyl Oxazolidinones via Ru-Catalyzed Radical Addition to Zirconium Enolates
• Authors of publication: Aaron T. Herrmann; Lindsay L. Smith; Armen Zakarian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6976 - 6979
• a: 12.8702 ± 0.001 Å
• b: 10.2362 ± 0.0009 Å
• c: 15.4223 ± 0.0014 Å
• α: 90°
• β: 112.269 ± 0.006°
• γ: 90°
• Cell volume: 1880.2 ± 0.3 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: 0.0371
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No