Information card for entry 2003870

Structure parameters

• Chemical name: 2,3,4,6-tetra-O-acetyl-N-β-D-glucopyranosyl-S-phenylsulfenamide
• Formula: C20 H25 N O9 S
• Calculated formula: C20 H25 N O9 S
• SMILES: S(N[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)c1ccccc1
• Title of publication: <i>N</i>-<small>D</small>-Glucopyranosyl-<i>S</i>-phenylsulfenamide: Structure and Evaluation as a Novel β-Glucosidase Inhibitor
• Authors of publication: Lee, C. K.; Linden, A.; Vasella, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1906 - 1910
• a: 13.782 ± 0.001 Å
• b: 29.581 ± 0.002 Å
• c: 5.502 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.1 ± 1.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0416
• Goodness-of-fit parameter for significantly intense reflections: 1.505
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No