Information card for entry 4123143

Structure parameters

• Formula: C13 H16.5 Br O3
• Calculated formula: C13 H16.5 Br O3
• SMILES: Brc1ccc(cc1)[C@@H](C(=O)O)COC(C)(C)C
• Title of publication: 2,2,2-Trichloroethyl Aryldiazoacetates as Robust Reagents for the Enantioselective C-H Functionalization of Methyl Ethers.
• Authors of publication: Guptill, David M.; Davies, Huw M. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141215145223006
• a: 5.46 ± 0.002 Å
• b: 19.858 ± 0.007 Å
• c: 25.535 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2768.6 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.1946
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No