Information card for entry 2210601

Structure parameters

• Chemical name: 1-Deoxy-α-<i>D</i>-sorbopyranose
• Formula: C6 H12 O5
• Calculated formula: C6 H12 O5
• SMILES: [C@@]1([C@@H]([C@H]([C@@H](CO1)O)O)O)(O)C
• Title of publication: 1-Deoxy-α-<small>D</small>-sorbopyranose
• Authors of publication: Nigel A. Jones; Mette Fanefjord; Sarah F. Jenkinson; George W. J. Fleet; David J. Watkin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4663 - o4665
• a: 6.3661 ± 0.0003 Å
• b: 6.6684 ± 0.0003 Å
• c: 17.1873 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 729.63 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0305
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes