Information card for entry 2003777

Structure parameters

• Chemical name: (+)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydro-anthraquinone
• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: [C@@H]1(C=CC[C@@H]2[C@H]1C(=O)c1c(cccc1C2=O)O)OC(=O)C.[C@H]1(C=CC[C@H]2[C@@H]1C(=O)c1c(cccc1C2=O)O)OC(=O)C
• Title of publication: (±)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydroanthraquinone
• Authors of publication: Bolaños-García, V. M.; Jaramillo-Flores, M. E.; Panneerselvam, K.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1641 - 1643
• a: 14.383 ± 0.004 Å
• b: 9.579 ± 0.002 Å
• c: 20.122 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1427
• Weighted residual factors for significantly intense reflections: 0.1344
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No