Information card for entry 4117866

Structure parameters

• Formula: C25 H Cl4 N O3 Zr
• Calculated formula: C15 H19 Cl4 N O3 Zr
• SMILES: [Zr]1(Cl)(Cl)(Cl)(Cl)[O]=C2OC(C)(C)[C@@H](Cc3ccccc3)N2C(=[O]1)CC
• 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: 8.0419 ± 0.0015 Å
• b: 13.342 ± 0.002 Å
• c: 18.841 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2021.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No