Information card for entry 7154259

Structure parameters

• Formula: C29 H42 O12 S3
• Calculated formula: C29 H42 O12 S3
• SMILES: S(=O)([C@@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@H](OS(=O)(=O)C)[C@H]1OS(=O)(=O)C)C12CC3CC(C1)CC(C2)C3.O=C(OCC)C
• Title of publication: Studies on the diastereoselective oxidation of 1-thio-β-d-glucopyranosides: synthesis of the usually less favoured RS sulfoxide as a single diastereoisomer.
• Authors of publication: Moya-López, Juan Francisco; Elhalem, Eleonora; Recio, Rocío; Álvarez, Eleuterio; Fernández, Inmaculada; Khiar, Noureddine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1904 - 1914
• a: 10.4931 ± 0.0008 Å
• b: 11.5171 ± 0.001 Å
• c: 28.284 ± 0.002 Å
• α: 90°
• β: 91.379 ± 0.004°
• γ: 90°
• Cell volume: 3417.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No