Information card for entry 7114487

Structure parameters

• Formula: C16 H26 F2 O8
• Calculated formula: C16 H26 F2 O8
• SMILES: FC1(F)[C@H]2O[C@](OC)([C@](O[C@@H]2C[C@@](OCOC)(C1)C(=O)OC)(OC)C)C
• Title of publication: Vinyl fluoride as an isoelectronic replacement for an enolate anion: Inhibition of type II dehydroquinases
• Authors of publication: Frederickson, Martyn; Coggins, John R.; Abell, Chris
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1886
• a: 19.184 ± 0.003 Å
• b: 19.184 ± 0.003 Å
• c: 10.165 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3741 ± 1.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No