Information card for entry 2206991

Structure parameters

• Chemical name: Benzaldehyde 1-(2,3,4,6-tetra-O-acetyl-β-D- galactopyranosyl)thiosemicarbazone
• Formula: C22 H27 N3 O9 S
• Calculated formula: C22 H27 N3 O9 S
• SMILES: 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)N\N=C\c1ccccc1
• Title of publication: Benzaldehyde 1-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)thiosemicarbazone
• Authors of publication: Shu-Sheng Zhang; Bo Yang; Hui-Xiang Li; Xue-Mei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3478 - o3479
• a: 11.547 ± 0.005 Å
• b: 9.113 ± 0.004 Å
• c: 12.801 ± 0.005 Å
• α: 90°
• β: 101.651 ± 0.008°
• γ: 90°
• Cell volume: 1319.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes