Information card for entry 4130167

Structure parameters

• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: C1(=O)CC[C@@H](CO1)c1ccc(cc1)Br
• Title of publication: Hydroxymethylation beyond Carbonylation: Enantioselective Iridium-Catalyzed Reductive Coupling of Formaldehyde with Allylic Acetates via Enantiotopic π-Facial Discrimination.
• Authors of publication: Garza, Victoria J.; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 11
• Pages of publication: 3655 - 3658
• a: 8.205 ± 0.002 Å
• b: 7.412 ± 0.002 Å
• c: 8.636 ± 0.003 Å
• α: 90°
• β: 100.618 ± 0.01°
• γ: 90°
• Cell volume: 516.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No