Information card for entry 2219501

Structure parameters

• Chemical name: 5-{(2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4-Dihydroxy-6- hydroxymethyl-3-[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-3,4,5- trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy- 2-(4-hydroxyphenyl)chromen-4-one monohydrate
• Formula: C27 H32 O15
• Calculated formula: C27 H32 O15
• SMILES: o1c(cc(=O)c2c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CO)cc(O)cc12)c1ccc(O)cc1.O
• Title of publication: 5-{(2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-3,4-Dihydroxy-6-hydroxymethyl-3-[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>)-3,4,5-trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one monohydrate
• Authors of publication: Chen, Yuzhen; Wang, Airong; Gao, Haiyan; Niu, Shengyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1901
• a: 7.2392 ± 0.0014 Å
• b: 9.832 ± 0.002 Å
• c: 36.782 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2618 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes