Information card for entry 2220918

Structure parameters

• Chemical name: 1-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-D-glucopyranosyl)-3-thioureidothiourea monohydrate
• Formula: C16 H26 N4 O10 S2
• Calculated formula: C16 H26 N4 O10 S2
• SMILES: O.S=C(N[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)NNC(=S)N
• Title of publication: 1-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)-3-thioureidothiourea monohydrate
• Authors of publication: Sun, Weidong; Yao, Jin; Bai, Lifei; Wang, Xiaoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o242
• a: 22.286 ± 0.002 Å
• b: 7.2005 ± 0.0007 Å
• c: 15.8772 ± 0.0017 Å
• α: 90°
• β: 110.119 ± 0.002°
• γ: 90°
• Cell volume: 2392.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes