Information card for entry 4022655

Structure parameters

• Formula: C12 H16 F2 O6
• Calculated formula: C12 H16 F2 O6
• SMILES: FC1(F)[C@@]2(O[C@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)CCC2)O.FC1(F)[C@]2(O[C@@H]([C@H](OC(=O)C)[C@H]1OC(=O)C)CCC2)O
• Title of publication: Total Syntheses of Conformationally Locked Difluorinated Pentopyranose Analogues and a Pentopyranosyl Phosphate Mimetic
• Authors of publication: Jonathan A. L. Miles; Lisa Mitchell; Jonathan M. Percy; Kuldip Singh; E. Uneyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1575 - 1587
• a: 12.1162 ± 0.0019 Å
• b: 7.5984 ± 0.0012 Å
• c: 15.339 ± 0.003 Å
• α: 90°
• β: 110.262 ± 0.003°
• γ: 90°
• Cell volume: 1324.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No