Information card for entry 7154258

Structure parameters

• Formula: C23 H28 O5 S
• Calculated formula: C23 H28 O5 S
• SMILES: S(=O)([C@@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]2O[C@H]12)C12CC3CC(C1)CC(C2)C3
• 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: 20.294 ± 0.003 Å
• b: 6.4701 ± 0.0008 Å
• c: 15.4757 ± 0.0017 Å
• α: 90°
• β: 96.306 ± 0.004°
• γ: 90°
• Cell volume: 2019.7 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No