Information card for entry 2204568

Structure parameters

• Chemical name: 4-Methoxybenzaldehyde 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thiosemicarbazone
• Formula: C23 H29 N3 O10 S
• Calculated formula: C23 H29 N3 O10 S
• SMILES: COc1ccc(cc1)/C=N/NC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: 4-Methoxybenzaldehyde 4-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)thiosemicarbazone
• Authors of publication: Shu-Sheng Zhang; Bo Yang; Ji-Zhi Li; Qing Liu; Xue-Mei Li; Kui Jiao; M. Kassim; Yamin, Bohari. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2050 - o2052
• a: 8.7678 ± 0.0005 Å
• b: 17.6042 ± 0.0009 Å
• c: 17.973 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1674
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes