Information card for entry 7110354

Structure parameters

• Common name: Compound 22: Mannosyl benzylidene ethyl sulfone
• Chemical name: S-Ethyl 4,6-Benzylidene-1-deoxy-1-thia-α-D-mannopyranoside S-Oxide
• Formula: C15 H20 O6 S
• Calculated formula: C15 H20 O6 S
• SMILES: S(=O)([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@H](O)[C@@H]1O)CC
• Title of publication: Stereoselective sulfoxidation of α-mannopyranosyl thioglycosides: the exo-anomeric effect in action
• Authors of publication: Crich, David; Mataka, Jan; Sun, Sanxing; Wink, Donald J.; Lam, K.-C.; Rheingold, Arnold L.
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 2763
• a: 5.1509 ± 0.0002 Å
• b: 12.9187 ± 0.0004 Å
• c: 11.4762 ± 0.0005 Å
• α: 90°
• β: 95.554 ± 0.002°
• γ: 90°
• Cell volume: 760.07 ± 0.05 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: 0.1039
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 2.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No