Information card for entry 4114816

Structure parameters

• Formula: C29 H26 O8 S
• Calculated formula: C29 H26 O8 S
• SMILES: S(=O)([C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)CC=C
• Title of publication: Stereoselective Formation of Glycosyl Sulfoxides and Their Subsequent Equilibration: Ring Inversion of an α-Xylopyranosyl Sulfoxide Dependent on the Configuration at Sulfur
• Authors of publication: David Crich; Jan Mataka; Lev N. Zakharov; Arnold L. Rheingold; Donald J. Wink
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6028 - 6036
• a: 7.452 ± 0.004 Å
• b: 10.874 ± 0.005 Å
• c: 31.285 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2535 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1168
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No