Information card for entry 1519697

Structure parameters

• Formula: C9 H10 Br F O
• Calculated formula: C9 H10 Br F O
• SMILES: c1cc(ccc1[C@@](CO)(C)F)Br
• Title of publication: A Simple Primary Amine Catalyst for Enantioselective α-Hydroxylations and α-Fluorinations of Branched Aldehydes.
• Authors of publication: Witten, Michael R.; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2772 - 2775
• a: 8.013 ± 0.003 Å
• b: 5.1662 ± 0.0018 Å
• c: 10.972 ± 0.004 Å
• α: 90°
• β: 93.376 ± 0.005°
• γ: 90°
• Cell volume: 453.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No