Information card for entry 7213080

Structure parameters

• Formula: C17 H22 F2 N2 O6
• Calculated formula: C17 H22 F2 N2 O6
• SMILES: FC(F)([C@H](O)c1ccc(N(=O)=O)cc1)C(=O)[C@@H](OC(=O)N(CC)CC)CC.FC(F)([C@@H](O)c1ccc(N(=O)=O)cc1)C(=O)[C@H](OC(=O)N(CC)CC)CC
• 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: 7.7241 ± 0.0003 Å
• b: 25.4363 ± 0.0008 Å
• c: 10.1058 ± 0.0004 Å
• α: 90°
• β: 103.075 ± 0.0016°
• γ: 90°
• Cell volume: 1934.04 ± 0.12 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.1512
• Weighted residual factors for significantly intense reflections: 0.1401
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No