Information card for entry 2221212

Structure parameters

• Common name: Neoaustin
• Chemical name: (1'<i>S</i>,2'<i>R</i>,3<i>S</i>,7'<i>R</i>,9'<i>S</i>,11'<i>S</i>, 12'<i>R</i>)-11'-hydroxy-2,2,2',9',12'-pentamethyl-6',15'-dimethylene-2,6- dihydro-13'-oxaspiro[pyran-3,5'-tetracyclo[7.5.1.0^1,11^.0^2,7^]pentadecane]- 6,10',14'-trione
• Formula: C25 H30 O6
• Calculated formula: C25 H30 O6
• SMILES: [C@@]123[C@@]4(CC[C@@]5(C(C)(C)OC(=O)C=C5)C(=C)[C@H]4C[C@](C(=O)[C@]1([C@@H](C)OC2=O)O)(C3=C)C)C
• Title of publication: Neoaustin: a meroterpene produced by <i>Penicillium sp</i>.
• Authors of publication: Zukerman-Schpector, Julio; Maganhi, Stella H.; Fill, Taicia Pacheco; Rodrigues-Fo, Edson; Caracelli, Ignez
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o612
• a: 11.2152 ± 0.0004 Å
• b: 13.287 ± 0.0005 Å
• c: 14.3914 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2144.55 ± 0.15 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: 0.042
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes