Information card for entry 1547704

Structure parameters

• Formula: C27 H20 O7 S
• Calculated formula: C27 H20 O7 S
• SMILES: S[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C
• Title of publication: Stereoselective Epimerizations of Glycosyl Thiols.
• Authors of publication: Doyle, Lisa M.; O'Sullivan, Shane; Di Salvo, Claudia; McKinney, Michelle; McArdle, Patrick; Murphy, Paul V.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5802 - 5805
• a: 10.2354 ± 0.001 Å
• b: 14.6975 ± 0.0011 Å
• c: 16.2321 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.9 ± 0.4 ų
• Cell temperature: 299.6 ± 0.8 K
• Ambient diffraction temperature: 299.6 ± 0.8 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: 0.0776
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No