Information card for entry 7213079

Structure parameters

• Formula: C20 H21 F2 N O3
• Calculated formula: C20 H21 F2 N O3
• SMILES: FC(=C(OC(=O)N(CC)CC)C(O)c1ccc(c2ccccc2)cc1)F
• Title of publication: The generation of difluoroenolates from trifluoroethanol and reproducible syntheses of α,α-difluoro-β-hydroxy ketones
• Authors of publication: Balnaves, Andrew S.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.; Palmer, Michael J.; Percy, Jonathan M.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 2525
• a: 7.7023 ± 0.0013 Å
• b: 9.925 ± 0.002 Å
• c: 13.356 ± 0.002 Å
• α: 80.96 ± 0.03°
• β: 76.495 ± 0.011°
• γ: 70.767 ± 0.013°
• Cell volume: 933.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 0.648
• Goodness-of-fit parameter for significantly intense reflections: 0.852
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No