Information card for entry 7107638

Structure parameters

• Formula: C10 H12 Br F O
• Calculated formula: C10 H11 Br F O
• SMILES: Brc1ccc(cc1)[C@H](O)C[C@H](F)C
• Title of publication: Consecutive iridium catalyzed C-C and C-H bond forming hydrogenations for the diastereo- and enantioselective synthesis of syn-3-fluoro-1-alcohols: C-H (2-fluoro)allylation of primary alcohols
• Authors of publication: Michael Krische; Abbas Hassan; Timothy Montgomery
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4692
• a: 5.6093 ± 0.0012 Å
• b: 14.34 ± 0.002 Å
• c: 39.901 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3209.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.1404
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No