Information card for entry 2222007

Structure parameters

• Chemical name: α-D-Tagatopyranose
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: O[C@H]1[C@H](O)CO[C@@]([C@H]1O)(O)CO
• Title of publication: α-<small>D</small>-Tagatopyranose
• Authors of publication: Punzo, Francesco; Watkin, David J.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1393 - o1394
• a: 6.2201 ± 0.0001 Å
• b: 6.5022 ± 0.0001 Å
• c: 17.6629 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 714.36 ± 0.02 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: 0.0253
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9648
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes