Information card for entry 2201036

Structure parameters

• Chemical name: Crystal-Structure Analysis at low temperature of Bergenin monohydrated, a Constituent of Hurmiria Balsamifera.
• Formula: C14 H18 O10
• Calculated formula: C14 H18 O10
• SMILES: O[C@H]1[C@@H](O[C@H]2[C@@H](OC(=O)c3cc(O)c(OC)c(O)c23)[C@@H]1O)CO.O
• Title of publication: Bergenin monohydrate, a constituent of <i>Hurmiria balsamifera</i>, at 120K
• Authors of publication: Caldas, C. S.; De Simone, C. A.; Pereira, M. A.; Malta, V. R. S.; Carvalho, R. L. P.; da Silva, T. B. C.; Santana, A. E. G.; Conserva, L. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o609 - o611
• a: 7.484 ± 0.002 Å
• b: 13.901 ± 0.003 Å
• c: 14.132 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes