Information card for entry 4022022

Structure parameters

• Formula: C14 H20 F4 O4
• Calculated formula: C14 H20 F4 O4
• SMILES: O1[C@](O[C@@]([C@@H]1CCC=C)(O)C(F)F)(C(F)F)[C@H](O)CCC=C.O1[C@@](O[C@]([C@H]1CCC=C)(O)C(F)F)(C(F)F)[C@@H](O)CCC=C
• Title of publication: Quantifying the Reactivity of a Remarkably Long-Lived Difluorinated Enol in Acidic Methanol via Solution Kinetics and Electronic Structure Calculations
• Authors of publication: Gerry A. Griffith; Ian H. Hillier; Jonathan M. Percy; Ricard Roig; Mark A. Vincent
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8250 - 8255
• a: 12.8189 ± 0.0009 Å
• b: 7.7506 ± 0.0005 Å
• c: 15.7635 ± 0.0011 Å
• α: 90°
• β: 94.281 ± 0.001°
• γ: 90°
• Cell volume: 1561.8 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No