Information card for entry 2204316

Structure parameters

• Chemical name: Benzaldehyde 1-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)thiosemicarbazone
• Formula: C19 H23 N3 O7 S
• Calculated formula: C19 H23 N3 O7 S
• SMILES: S=C(N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)N/N=C/c1ccccc1
• Title of publication: Benzaldehyde 1-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)thiosemicarbazone
• Authors of publication: Bo Yang; Shu-Sheng Zhang; Yan-Fang Wang; 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: 10
• Pages of publication: o1902 - o1904
• a: 8.8789 ± 0.0009 Å
• b: 12.689 ± 0.0013 Å
• c: 19.506 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2197.6 ± 0.4 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: 0.057
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes