Information card for entry 2015096

Structure parameters

• Chemical name: 5-Phenyl-1,3,4-thiadiazol-2-yl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-Glucopyranoside
• Formula: C22 H24 N2 O9 S2
• Calculated formula: C22 H24 N2 O9 S2
• SMILES: S([C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)c1sc(nn1)c1ccccc1
• Title of publication: 5-Phenyl-1,3,4-thiadiazol-2-yl 2,3,4,6-tetra-<i>O</i>-acetyl-1-thio-β-<small>D</small>-glucopyranoside
• Authors of publication: Zao-Zao Qiu; Xin-Ping Hui; Peng-Fei Xu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o475 - o476
• a: 8.01 ± 0.002 Å
• b: 10.526 ± 0.002 Å
• c: 28.685 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2418.5 ± 0.9 ų
• Cell temperature: 173.2 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 significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes