Information card for entry 2019828

Structure parameters

• Chemical name: β-<i>D,L</i>-Allose
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO.O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@@H]1O)CO
• Title of publication: Crystal structure of β-D,L-allose
• Authors of publication: Ishii, Tomohiko; Senoo, Tatsuya; Kozakai, Taro; Fukada, Kazuhiro; Sakane, Genta
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o139
• a: 4.98211 ± 0.0001 Å
• b: 12.5624 ± 0.0003 Å
• c: 11.8156 ± 0.0003 Å
• α: 90°
• β: 91.1262 ± 0.0014°
• γ: 90°
• Cell volume: 739.36 ± 0.03 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes