Information card for entry 1559206

Structure parameters

• Formula: C9 H9 F3 O
• Calculated formula: C9 H9 F3 O
• SMILES: OC[C@H](F)Cc1cc(F)c(F)cc1
• Title of publication: Asymmetric synthesis of 1,2-fluorohydrin: iridium catalyzed hydrogenation of fluorinated allylic alcohol
• Authors of publication: Ponra, Sudipta; Yang, Jianping; Wu, Haibo; Rabten, Wangchuk; Andersson, Pher G.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 4.7121 ± 0.0001 Å
• b: 9.8742 ± 0.0002 Å
• c: 17.9278 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.15 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0247
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No