Information card for entry 2012380

Structure parameters

• Chemical name: ethyl 2-deoxy-4,5,6,8-tetra-O-acetyl-α-D-gluco-3,7-pyranoso-3-octulosonate
• Formula: C18 H26 O12
• Calculated formula: C18 H26 O12
• SMILES: O[C@]1(O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)CC(=O)OCC
• Title of publication: Two ethyl 2-deoxy-α-<small>D</small>-hexo-3,7-pyranoso-3-octulosonate derivatives
• Authors of publication: Linden, Anthony; Li, Xianfeng; Lee, C. Kuan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1418 - 1420
• a: 9.3164 ± 0.0015 Å
• b: 13.038 ± 0.002 Å
• c: 9.313 ± 0.0015 Å
• α: 90°
• β: 106.224 ± 0.012°
• γ: 90°
• Cell volume: 1086.2 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes