Information card for entry 7151620

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: (1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid: the fluoro analogue of the enolate intermediate in the reaction catalyzed by type II dehydroquinases.
• Authors of publication: Frederickson, Martyn; Roszak, Aleksander W.; Coggins, John R.; Lapthorn, Adrian J.; Abell, Chris
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1592 - 1596
• 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