Information card for entry 2203002

Structure parameters

• Formula: C17 H16 O6
• Calculated formula: C17 H16 O6
• SMILES: C1C(=O)C[C@H](OC)[C@@]2(OC(=O)C)[C@@H]1C(=O)c1ccccc1C2=O.C1C(=O)C[C@@H](OC)[C@]2(OC(=O)C)[C@H]1C(=O)c1ccccc1C2=O
• Title of publication: (4α,4aβ,9aβ)-4a-Acetoxy-4-methoxy-3,4,4a,9a-tetrahydro-1<i>H</i>-anthracene-2,9,10-trione
• Authors of publication: Patrick, Vincent A.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1634 - o1635
• a: 13.645 ± 0.005 Å
• b: 8.293 ± 0.004 Å
• c: 14.112 ± 0.005 Å
• α: 90°
• β: 104.4 ± 0.02°
• γ: 90°
• Cell volume: 1546.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes