Information card for entry 4121569

Structure parameters

• Common name: YXY3-45-1
• Chemical name: toste92
• Formula: C12 H12 F I O
• Calculated formula: C12 H12 F I O
• SMILES: [C@]1(C(=O)CCCC1)(c1cc(ccc1)I)F
• Title of publication: Asymmetric Fluorination of α-Branched Cyclohexanones Enabled by a Combination of Chiral Anion Phase-Transfer Catalysis and Enamine Catalysis using Protected Amino Acids.
• Authors of publication: Yang, Xiaoyu; Phipps, Robert J.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5225 - 5228
• a: 6.1659 ± 0.0002 Å
• b: 9.8138 ± 0.0003 Å
• c: 18.5821 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.42 ± 0.06 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: 0.0153
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections included in the refinement: 0.0278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No