Information card for entry 2213045

Structure parameters

• Chemical name: Phenyl 2,3-di-O-acetyl-4-O-(2-chloroacetyl)-6-O-(2,3,4-tri-O-acetyl- β-D-xylopyranosyl)-1-thio-β-D-glucopyranoside
• Formula: C29 H35 Cl O15 S
• Calculated formula: C29 H35 Cl O15 S
• SMILES: ClCC(=O)O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Sc1ccccc1
• Title of publication: Phenyl 2,3-di-<i>O</i>-acetyl-4-<i>O</i>-(2-chloroacetyl)-6-<i>O</i>-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)-1-thio-β-<small>D</small>-glucopyranoside
• Authors of publication: Yuan-Long Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1601 - o1602
• a: 10.094 ± 0.002 Å
• b: 13.915 ± 0.003 Å
• c: 12.628 ± 0.003 Å
• α: 90°
• β: 96.96 ± 0.03°
• γ: 90°
• Cell volume: 1760.6 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes