Information card for entry 1519698

Structure parameters

• Formula: C10 H13 F O
• Calculated formula: C10 H13 F O
• SMILES: c1cc(ccc1[C@@](CO)(C)F)C
• 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: 5.5342 ± 0.0002 Å
• b: 11.1421 ± 0.0004 Å
• c: 14.6505 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 903.39 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No