Information card for entry 2018030

Structure parameters

• Chemical name: Methyl 2-acetamido-2-deoxy-β-D-glucopyranoside dihydrate
• Formula: C9 H19 N O7
• Calculated formula: C9 H19 N O7
• SMILES: CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O.O
• Title of publication: Methyl 2-acetamido-2-deoxy-β-<small>D</small>-glucopyranoside dihydrate and methyl 2-formamido-2-deoxy-β-<small>D</small>-glucopyranoside
• Authors of publication: Hu, Xiaosong; Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o146 - o150
• a: 4.6886 ± 0.0001 Å
• b: 14.4501 ± 0.0003 Å
• c: 34.788 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2356.91 ± 0.08 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: 0.0525
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes