Information card for entry 7129001

Structure parameters

• Formula: C7 H5 Br F3 N O
• Calculated formula: C7 H5 Br F3 N O
• SMILES: Brc1nc([C@@H](O)C(F)(F)F)ccc1
• Title of publication: 2,2'-Bipyridine-α,α'-trifluoromethyl-diol ligand: synthesis and application in the asymmetric Et₂Zn alkylation of aldehydes.
• Authors of publication: Lauzon, Samuel; Ollevier, Thierry
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 84
• Pages of publication: 11025 - 11028
• a: 7.252 ± 0.0006 Å
• b: 8.5655 ± 0.0008 Å
• c: 13.9821 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 868.53 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0172
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No