Information card for entry 2210546

Structure parameters

• Common name: Desmethylbergenin
• Chemical name: 3,4,8,9,10-pentahydroxy-2-hydroxymethyl-2,3,4,4a,6,10b- hexahydropyrano[3,2-<i>c</i>]isochromen-6-one hemihydrate
• Formula: C13 H15 O9.5
• Calculated formula: C13 H15 O9.5
• SMILES: O.O[C@@H]1[C@H](O[C@@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c23)[C@H]1O)CO
• Title of publication: Desmethylbergenin hemihydrate
• Authors of publication: Zamarrud; Viqar Uddin Ahmad; Shazia Anjum; Farayl Vali Mohammad; M. Qaiser
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4626 - o4628
• a: 8.282 ± 0.0019 Å
• b: 11.566 ± 0.003 Å
• c: 13.959 ± 0.003 Å
• α: 90°
• β: 97.545 ± 0.005°
• γ: 90°
• Cell volume: 1325.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes