Information card for entry 2216122

Structure parameters

• Chemical name: Bis(methyl 2,4,6-tri-O-acetyl-β-D-allofuranosid-3-yl)sulfane
• Formula: C26 H38 O16 S
• Calculated formula: C26 H38 O16 S
• SMILES: CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)S[C@@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)O[C@H]([C@@H]1OC(=O)C)OC)OC(=O)C
• Title of publication: Bis(methyl 2,4,6-tri-<i>O</i>-acetyl-β-<small>D</small>-allofuranosid-3-yl)sulfane
• Authors of publication: Cumpstey, Ian; Eriksson, Lars
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4197 - o4197
• a: 22.6458 ± 0.0013 Å
• b: 7.2018 ± 0.0003 Å
• c: 21.326 ± 0.0012 Å
• α: 90°
• β: 109.258 ± 0.007°
• γ: 90°
• Cell volume: 3283.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes