Information card for entry 2200907

Structure parameters

• Chemical name: (2'R,3'R)-methyl 6-deoxy-3,4-O-(2',3'-dimethoxybutane- 2',3'-diyl)-2-O-toluene-p-sulfonyl-α-L-mannopyranoside
• Formula: C20 H30 O9 S
• Calculated formula: C20 H30 O9 S
• SMILES: [C@H]1(OC)[C@H](OS(=O)(=O)c2ccc(cc2)C)[C@@H]2O[C@](OC)(C)[C@@](O[C@H]2[C@@H](O1)C)(OC)C
• Title of publication: Methyl (2'<i>R</i>,3'<i>R</i>)-6-deoxy-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-2-<i>O</i>-toluene-<i>p</i>-sulfonyl-α-<small>L</small>-mannopyranoside
• Authors of publication: Barnes, John C.; Brimacombe, John S.; Connolly, Lisa M. C.; Dix, Alexander P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o224 - o226
• a: 8.7709 ± 0.0003 Å
• b: 14.0181 ± 0.001 Å
• c: 18.1744 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1222
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes