Information card for entry 2221479

Structure parameters

• Chemical name: 1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-D- allopyranosyloxy)benzylidene]thiosemicarbazide
• Formula: C22 H27 N3 O10 S
• Calculated formula: C22 H27 N3 O10 S
• SMILES: S=C(NN=Cc1ccc(O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)cc1)N
• Title of publication: 1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-allopyranosyloxy)benzylidene]thiosemicarbazide
• Authors of publication: Fu, Li; Yin, Xiu-juan; Zheng, Lei; Li, Ying; Yin, Shu-fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o679
• a: 9.848 ± 0.003 Å
• b: 11.515 ± 0.003 Å
• c: 23.25 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636.5 ± 1.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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 all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes