Information card for entry 2217518

Structure parameters

• Common name: 7-hydroxyartemisinin
• Chemical name: (3R,6R,7S,8aR,9R,12aR)-7-hydroxy-3,6,9-trimethyloctahydro-3,12- epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one
• Formula: C15 H22 O6
• Calculated formula: C15 H22 O6
• SMILES: O1O[C@]2(O[C@H]3OC(=O)[C@@H]([C@H]4[C@@]13[C@H]([C@@H]([C@@H](O)C4)C)CC2)C)C
• Title of publication: 7β-Hydroxyartemisinin
• Authors of publication: Carvalho, Paulo B.; Liu, Bo; Wu, Yunshan; Williamson, John S.; Avery, Mitchell A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o395 - o396
• a: 6.3047 ± 0.0002 Å
• b: 9.1266 ± 0.0002 Å
• c: 24.5309 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.52 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0281
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes