Information card for entry 2224807

Structure parameters

• Chemical name: {6-[2,5-Bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy]- 3-chloro-4,5-dihydroxy-3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl}methyl acetate dihydrate
• Formula: C14 H25 Cl3 O11
• Calculated formula: C14 H25 Cl3 O11
• SMILES: Cl[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1COC(=O)C)O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CCl)CCl.O.O
• Title of publication: {6-[2,5-Bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy]-3-chloro-4,5-dihydroxy-3,4,5,6-tetrahydro-2<i>H</i>-pyran-2-yl}methyl acetate dihydrate
• Authors of publication: Zhang, Jing-Yu; Hou, Xue-Hui; Wu, Xue-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o167
• a: 7.5824 ± 0.0008 Å
• b: 14.2703 ± 0.0014 Å
• c: 19.507 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes