Information card for entry 2009207

Structure parameters

• Chemical name: [3S-(3a,3aα,5aβ,9aα,9bβ)]-9a-Acetyl-3a,4,5,5a,9a,9b-hexahydro -3,5a-dimethyl-2H-furo[3,2-h][1]benzopyran-2,8(3H)-dione,
• Formula: C15 H18 O5
• Calculated formula: C15 H18 O5
• SMILES: O1C(=O)[C@H]([C@@H]2CC[C@]3(C=CC(=O)O[C@@]3([C@@H]12)C(=O)C)C)C
• Title of publication: An unexpected oxidation product of α-santonin
• Authors of publication: Bates, R. B.; Malik, B. L.; Paknikar, S. K.; McClure, K. J.; Carducci, M. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1881 - 1882
• a: 6.484 ± 0.0011 Å
• b: 15.208 ± 0.0011 Å
• c: 28.047 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2765.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.14
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No