Information card for entry 2211186

Structure parameters

• Chemical name: 4-hydroxymethyl-1-(2',3',4',6'-tetra-O-acetyl-β-D-glucopyranosyl) -1,2,3-triazole
• Formula: C17 H23 N3 O10
• Calculated formula: C17 H23 N3 O10
• SMILES: O1[C@@H](n2nnc(c2)CO)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1COC(=O)C
• Title of publication: 4-Hydroxymethyl-1-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)-1,2,3-triazole
• Authors of publication: Brendan L. Wilkinson; Laurent F. Bornaghi; Todd A. Houston; Sally-Ann Poulsen; Alan R. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5065 - o5067
• a: 14.8103 ± 0.0019 Å
• b: 9.3896 ± 0.0016 Å
• c: 7.6195 ± 0.0011 Å
• α: 90°
• β: 104.504 ± 0.01°
• γ: 90°
• Cell volume: 1025.8 ± 0.3 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes