Information card for entry 2104638

Structure parameters

• Common name: bergenin
• 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: How to easily replace the independent atom model ‒ the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
• Authors of publication: Dittrich, Birger; Weber, Manuela; Kalinowski, Roman; Grabowsky, Simon; Hübschle, Christian B.; Luger, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 749 - 756
• a: 7.488 ± 0.001 Å
• b: 13.934 ± 0.001 Å
• c: 14.275 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1489.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.015
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for all reflections included in the refinement: 0.026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.867
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes