Information card for entry 2021989

Structure parameters

• Formula: C15 H29 N O12
• Calculated formula: C15 H29 N O12
• SMILES: O([C@@H]1O[C@@H]([C@H]([C@H](O)[C@@H]1O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)CO)C.O
• Title of publication: Glycosidic linkage, <i>N</i>-acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β-<small>D</small>-glucopyranosyl-(1\ρightarrow 4)-β-<small>D</small>-mannopyranoside monohydrate and related compounds
• Authors of publication: Zhang, Wenhui; Meredith, Reagan J.; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 11.417 ± 0.0006 Å
• b: 12.6782 ± 0.0006 Å
• c: 13.2102 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.14 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes