Information card for entry 4106909

Structure parameters

• Formula: C11 H13 F3 O7
• Calculated formula: C11 H13 F3 O7
• SMILES: F[C@@H]1OC(F)(F)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C
• 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: 5.6002 ± 0.0009 Å
• b: 13.903 ± 0.005 Å
• c: 9.208 ± 0.0008 Å
• α: 90°
• β: 103.04 ± 0.002°
• γ: 90°
• Cell volume: 698.4 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No