Information card for entry 2017794

Structure parameters

• Common name: 3-Deoxy-3-fluoro-D-glucose
• Chemical name: 3-deoxy-3-fluoro-β-D-glucopyranose
• Formula: C6 H11 F O5
• Calculated formula: C6 H11 F O5
• SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)F)O.OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)F)O
• Title of publication: Co-crystals of 3-deoxy-3-fluoro-α-<small>D</small>-glucopyranose and 3-deoxy-3-fluoro-β-<small>D</small>-glucopyranose
• Authors of publication: Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o557 - o560
• a: 5.1249 ± 0.0002 Å
• b: 13.7748 ± 0.0004 Å
• c: 21.9297 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes