Information card for entry 2226454

Structure parameters

• Chemical name: Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-α-D-mannopyranoside monohydrate
• Formula: C33 H36 O6 S
• Calculated formula: C33 H36 O6 S
• SMILES: OC[C@H]1O[C@H](Sc2ccccc2)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.O
• Title of publication: Phenyl 2,3,4-tri-<i>O</i>-benzyl-1-thio-α-<small>D</small>-mannopyranoside monohydrate
• Authors of publication: Durka, Maxime; Norberg, Bernadette; Roué, Yvain; Vincent, Stéphane P.; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1525
• a: 12.628 ± 0.001 Å
• b: 8.084 ± 0.001 Å
• c: 14.832 ± 0.002 Å
• α: 90°
• β: 101.38 ± 0.005°
• γ: 90°
• Cell volume: 1484.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes