Information card for entry 7127143

Structure parameters

• Formula: C14 H12 Br F3 O2
• Calculated formula: C14 H12 Br F3 O2
• SMILES: Brc1ccc(cc1)C(=O)C[C@@H]1OC(=CCC1)C(F)(F)F
• Title of publication: Desymmetrization of gem-diols via water-assisted organocatalytic enantio- and diastereoselective cycloetherification.
• Authors of publication: Murata, Ryuichi; Matsumoto, Akira; Asano, Keisuke; Matsubara, Seijiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12335 - 12338
• a: 6.382 ± 0.005 Å
• b: 14.0024 ± 0.001 Å
• c: 15.777 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.9 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No