Information card for entry 2205372

Structure parameters

• Chemical name: Methyl 2,3,4-tetra-O-acetyl-1-azido-1-deoxy-β-D-glucopyranuronate
• Formula: C13 H17 N3 O9
• Calculated formula: C13 H17 N3 O9
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)OC(=O)C)OC(=O)C)OC(=O)C)N=N#N
• Title of publication: Methyl 2,3,4-tri-<i>O</i>-acetyl-1-azido-1-deoxy-β-<small>D</small>-glucopyranuronate at 100K
• Authors of publication: Smith, Craig R.; Norris, Peter; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o736 - o737
• a: 7.3201 ± 0.0008 Å
• b: 13.9189 ± 0.0014 Å
• c: 15.8356 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.031
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes