Information card for entry 7127794

Structure parameters

• Formula: C18 H18 F O2 P
• Calculated formula: C18 H18 F O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)[C@@]1(F)CCCCC1=O
• 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: 8.021 ± 0.0006 Å
• b: 9.7257 ± 0.0008 Å
• c: 11.0936 ± 0.0008 Å
• α: 81.88 ± 0.006°
• β: 81.526 ± 0.006°
• γ: 66.712 ± 0.008°
• Cell volume: 782.94 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No