Information card for entry 2013530

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: C1(=CC(C)(C)CC2=CC[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@@H]3[C@H]12)OC(=O)C.C1(=CC(C)(C)CC2=CC[C@H]3C(=O)c4cccc(O)c4C(=O)[C@H]3[C@@H]12)OC(=O)C
• Title of publication: 11-Hydroxy-3,3-dimethyl-7,12-dioxo-3,4,6,6a,7,12,12a,12b-octahydrobenz[<i>a</i>]anthracen-1-yl acetate
• Authors of publication: Rozek, Tomas; Bowie, John H.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o431 - o432
• a: 13.774 ± 0.002 Å
• b: 11.233 ± 0.002 Å
• c: 24.595 ± 0.004 Å
• α: 90°
• β: 99.792 ± 0.002°
• γ: 90°
• Cell volume: 3750 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No