Information card for entry 2218879

Structure parameters

• Chemical name: 1-(2,3-Di-<i>O</i>-acetyl-4-chloro-4-deoxy-6-<i>O</i>-tosyl-β-D- galactopyranosyl)propan-2-one methanol 0.25-solvate
• Formula: C20.25 H26 Cl O9.25 S
• Calculated formula: C20.25 H26 Cl O9.25 S
• SMILES: CC(=O)C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(cc2)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Cl.OC
• Title of publication: 1-(2,3-Di-<i>O</i>-acetyl-4-chloro-4-deoxy-6-<i>O</i>-tosyl-β-<small>D</small>-galactopyranosyl)propan-2-one methanol 0.25-solvate
• Authors of publication: Yan, Lin; Liu, Feng-Wu; Liu, Hong-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1558
• a: 7.33 ± 0.0015 Å
• b: 14.608 ± 0.003 Å
• c: 22.329 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2390.9 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes