Information card for entry 2220921

Structure parameters

• Common name: Preaustinoid A
• Chemical name: methyl 15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylene-7,14,16- trioxotetracyclo[11.3.1.0^2,11^.0^5,10^]heptadecane-1-carboxylate
• Formula: C26 H36 O6
• Calculated formula: C26 H36 O6
• SMILES: [C@@]12([C@@]3(CC[C@H]4C(C(=O)CC[C@@]4([C@H]3C[C@](C(=O)[C@@](C1=O)(C)O)(C2=C)C)C)(C)C)C)C(=O)OC
• Title of publication: Preaustinoid A: a meroterpene produced by <i>Penicillium sp</i>.
• Authors of publication: Maganhi, Stella H.; Fill, Taicia Pacheco; Rodrigues-Fo, Edson; Caracelli, Ignez; Zukerman-Schpector, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o221
• a: 8.5023 ± 0.0002 Å
• b: 13.5405 ± 0.0002 Å
• c: 19.7127 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2269.43 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes