Information card for entry 8101781

Structure parameters

• Chemical name: D-2-deoxy-2-fluoro-chiro-inositol
• Formula: C6 H11 F O5
• Calculated formula: C6 H11 F O5
• SMILES: F[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• Title of publication: Crystal structure of D-2-deoxy-2-fluoro-chiro-inositol, C~6~H~11~FO~5~
• Authors of publication: H. Reinke; T. Pundt; R. Miethchen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 287 - 288
• a: 6.806 ± 0.0002 Å
• b: 16.7719 ± 0.0006 Å
• c: 6.813 ± 0.0002 Å
• α: 90°
• β: 106.621 ± 0.001°
• γ: 90°
• Cell volume: 745.21 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No