Information card for entry 2213856

Structure parameters

• Chemical name: S-Phenyl 4,6-O-benzylidene-2,3-O-carbonyl-1-thia-α-D-mannopyranoside
• Formula: C20 H18 O6 S
• Calculated formula: C20 H18 O6 S
• SMILES: S([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]2OC(=O)O[C@H]12)c1ccccc1
• Title of publication: <i>S</i>-Phenyl 4,6-<i>O</i>-benzylidene-2,3-<i>O</i>-carbonyl-1-thia-α-<small>D</small>-mannopyranoside
• Authors of publication: Manabe, Shino; Ishii, Kazuyuki; Hashizume, Daisuke; Ito, Yukishige
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3028 - o3028
• a: 11.5672 ± 0.0009 Å
• b: 5.7425 ± 0.0004 Å
• c: 14.6172 ± 0.001 Å
• α: 90°
• β: 108.143 ± 0.002°
• γ: 90°
• Cell volume: 922.67 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0768
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes