Information card for entry 2015155

Structure parameters

• Chemical name: 1,2,3,4-Tetra-O-acetyl-β-D-glucopyranuronic acid monohydrate
• Formula: C14 H20 O12
• Calculated formula: C14 H20 O12
• SMILES: O([C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C(=O)O)C(=O)C.O
• Title of publication: 1,2,3,4-Tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranuronic acid monohydrate at 120K and anhydrous 1,2,3,4-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranose at 292K
• Authors of publication: Baddeley, Thomas C.; Howie, R. Alan; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o711 - o714
• a: 9.0644 ± 0.0004 Å
• b: 10.4661 ± 0.0006 Å
• c: 9.7703 ± 0.0005 Å
• α: 90°
• β: 103.131 ± 0.003°
• γ: 90°
• Cell volume: 902.66 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes