Information card for entry 7127787

Structure parameters

• Formula: C27 H22 F O2 P
• Calculated formula: C27 H22 F O2 P
• SMILES: P(=O)([C@](F)(C(=O)c1ccc(cc1)C)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The organocatalytic enantiodivergent fluorination of β-ketodiaryl-phosphine oxides for the construction of carbon-fluorine quaternary stereocenters.
• Authors of publication: Xie, Shaolei; He, Zhi-Juan; Zhang, Ling-Hui; Huang, Bo-Lun; Chen, Xiao-Wei; Zhan, Zong-Song; Zhang, Fu-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 16
• Pages of publication: 2069 - 2072
• a: 10.1721 ± 0.0004 Å
• b: 9.702 ± 0.0003 Å
• c: 14.1513 ± 0.0006 Å
• α: 90°
• β: 109.467 ± 0.004°
• γ: 90°
• Cell volume: 1316.75 ± 0.09 ų
• Cell temperature: 294.82 ± 0.1 K
• Ambient diffraction temperature: 294.82 ± 0.1 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: 0.0576
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No