Information card for entry 4122923

Structure parameters

• Common name: ZW05163
• Chemical name: toste107
• Formula: C10 H10 Br F O
• Calculated formula: C10 H10 Br F O
• SMILES: c1(ccc(cc1)Br)C(=C)[C@@H](CO)F
• Title of publication: An in situ directing group strategy for chiral anion phase-transfer fluorination of allylic alcohols.
• Authors of publication: Zi, Weiwei; Wang, Yi-Ming; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 37
• Pages of publication: 12864 - 12867
• a: 4.9777 ± 0.0004 Å
• b: 9.2119 ± 0.0007 Å
• c: 21.6756 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 993.91 ± 0.14 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: 0.1288
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.2596
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No