Information card for entry 2223532

Structure parameters

• Common name: 11β,13-Dihydrolactucin-8-<i>O</i>-acetate hemihydrate
• Chemical name: 9-hydroxymethyl-3,6-dimethyl-2,7-dioxo- 3,3a,4,5,9a,9b-hexahydroazuleno[4,5-<i>b</i>]furan-4-yl acetate hemihydrate
• Formula: C17 H21 O6.5
• Calculated formula: C17 H21 O6.5
• SMILES: OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)C.O
• Title of publication: 11β,13-Dihydrolactucin-8-<i>O</i>-acetate hemihydrate
• Authors of publication: Fronczek, Chris F.; Gomez-Barrios, Marco L.; Fischer, Nikolaus H.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2564 - o2565
• a: 10.9276 ± 0.0005 Å
• b: 7.4658 ± 0.0005 Å
• c: 19.8571 ± 0.001 Å
• α: 90°
• β: 100.85 ± 0.005°
• γ: 90°
• Cell volume: 1591.05 ± 0.15 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes