Information card for entry 2204687

Structure parameters

• Chemical name: Prop-2-ynyl 1,2,3,4-tetra-O-acetyl-β-D-glucopyranuronate
• Formula: C17 H20 O11
• Calculated formula: C17 H20 O11
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](C(=O)OCC#C)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Prop-2-ynyl 1,2,3,4-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranuronate
• Authors of publication: Temelkoff, David P.; Norris, Peter; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2273 - o2274
• a: 7.3827 ± 0.0009 Å
• b: 14.1462 ± 0.0017 Å
• c: 18.077 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes