Information card for entry 7110353

Structure parameters

• Common name: Compound 20: Mannosyl diacetonide ethyl sulfone
• Chemical name: 1-Deoxy-2,3;4,6-diisopropylidene-1-thia- 1-α-D-mannopyranoside S-Oxide
• Formula: C14 H23 O6 S
• Calculated formula: C14 H23 O6 S
• SMILES: S(CC)(=O)[C@@H]1[C@@H]2[C@H]([C@H]3[C@@H](COC(C)(C)O3)O1)OC(C)(C)O2
• 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: 11.282 ± 0.007 Å
• b: 9.766 ± 0.01 Å
• c: 15.555 ± 0.012 Å
• α: 90 ± 0.09°
• β: 99.73 ± 0.06°
• γ: 90 ± 0.09°
• Cell volume: 1689 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.083
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.0984
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No