Information card for entry 2006803

Structure parameters

• Common name: 3-Deoxy-D-fructose
• Chemical name: 3-Deoxy-D-erythro-hexulose
• Formula: C6 H12 O5
• Calculated formula: C6 H12 O5
• SMILES: C([C@@]1(C[C@@H]([C@@H](CO1)O)O)O)O
• Title of publication: 3-Deoxy-<small>D</small>-fructose
• Authors of publication: Szarek, Walter A.; Roszak, Aleksander W.; Crone, Giselle M.; Martin, Olivier R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1921 - 1923
• a: 6.437 ± 0.0007 Å
• b: 9.3798 ± 0.0012 Å
• c: 12.0427 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 727.11 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 0.919
• Goodness-of-fit parameter for significantly intense reflections: 0.919
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No