Information card for entry 2231731

Structure parameters

• Chemical name: 2,3,6,3',4'-Penta-<i>O</i>-acetyl-4,1',6'-trichloro-4,1',6'-trideoxysucrose
• Formula: C22 H29 Cl3 O13
• Calculated formula: C22 H29 Cl3 O13
• SMILES: Cl[C@H]1[C@H](O[C@H](O[C@@]2(O[C@@H]([C@@H](OC(=O)C)[C@@H]2OC(=O)C)CCl)CCl)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: 2,3,6,3',4'-Penta-<i>O</i>-acetyl-4,1',6'-trichloro-4,1',6'-trideoxysucrose
• Authors of publication: Wu, Fu-Zhong; Zhang, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2323
• a: 8.9813 ± 0.0006 Å
• b: 15.5062 ± 0.001 Å
• c: 19.9737 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2781.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes