Information card for entry 2015156

Structure parameters

• Common name: 1,2,3,4-Tetra-O-acetyl-beta-D-glucose
• Chemical name: 1,2,3,4-Tetra-O-acetyl-beta-D-glucopyranose
• Formula: C14 H20 O10
• Calculated formula: C14 H20 O10
• SMILES: OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• 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: 9.483 ± 0.0008 Å
• b: 12.6536 ± 0.0012 Å
• c: 15.1455 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0956
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes