Information card for entry 7102059

Structure parameters

• Common name: 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl methanethiosulfonate
• Chemical name: 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl methanethiosulfonate
• Formula: C15 H22 O11 S2
• Calculated formula: C15 H22 O11 S2
• SMILES: S(S(=O)(=O)C)[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: A trisulfide-linked glycoprotein.
• Authors of publication: Bernardes, Gonçalo J L; Marston, Justin P; Batsanov, Andrei S; Howard, Judith A K; Davis, Benjamin G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 30
• Pages of publication: 3145 - 3147
• a: 8.7903 ± 0.0012 Å
• b: 12.7736 ± 0.0017 Å
• c: 9.6066 ± 0.0013 Å
• α: 90°
• β: 113.6 ± 0.02°
• γ: 90°
• Cell volume: 988.4 ± 0.2 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No