Information card for entry 4106908

Structure parameters

• Formula: C11 H14 F2 O7
• Calculated formula: C11 H14 F2 O7
• SMILES: [C@@H]1([C@@H](C([C@@H]([C@@H](F)O1)OC(=O)C)OC(=O)C)OC(=O)C)F
• Title of publication: Structural, Mechanistic, and Computational Analysis of the Effects of Anomeric Fluorines on Anomeric Fluoride Departure in 5-Fluoroxylosyl Fluorides
• Authors of publication: Seung Seo Lee; Ian R. Greig; David J. Vocadlo; John D. McCarter; Brian O. Patrick; Stephen G. Withers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15826 - 15829
• a: 8.529 ± 0.002 Å
• b: 16.795 ± 0.005 Å
• c: 9.3511 ± 0.0004 Å
• α: 90°
• β: 91.695 ± 0.001°
• γ: 90°
• Cell volume: 1338.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.21
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No