Information card for entry 2225397

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-2-Benzyl-3-(2,3,4,6-tetra-<i>O</i>-acetyl-β-D- glucopyranosyloxy)butanolide
• Formula: C25 H30 O12
• Calculated formula: C25 H30 O12
• SMILES: O=C1OC[C@@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)[C@H]1Cc1ccccc1
• Title of publication: (2<i>R</i>,3<i>S</i>)-2-Benzyl-3-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyloxy)butanolide
• Authors of publication: Zhang, Feng; Zhong, Jialiang; Han, Bei; Yin, Dali; Huang, Haihong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o704
• a: 10.6142 ± 0.0002 Å
• b: 11.0984 ± 0.0002 Å
• c: 22.9714 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2706.05 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes