Information card for entry 2014080

Structure parameters

• Common name: bergenin water solvate
• Chemical name: 4-methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl) pyran-2-yl]-α-resorcylic acid δ-lactone monohydrate
• Formula: C14 H18 O10
• Calculated formula: C14 H18 O10
• SMILES: O=C1O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)CO)c2c(O)c(OC)c(O)cc12.O
• Title of publication: Bergenin monohydrate from the rhizomae of <i>Astilbe chinensis</i>
• Authors of publication: Ye, Yi-Ping; Sun, Hong-Xiang; Pan, Yuan-Jiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o397 - o398
• a: 7.497 ± 0.001 Å
• b: 13.93 ± 0.002 Å
• c: 14.282 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1491.5 ± 0.4 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes