Information card for entry 2022244

Structure parameters

• Chemical name: (4a<i>S</i>,5<i>R</i>,8a<i>R</i>,9a<i>S</i>)-9a-Hydroxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-<i>b</i>]furan-2,8-dione
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1CC[C@@H]([C@]2(CC3=C(C(=O)O[C@]3(O)C[C@H]12)C)C)C
• Title of publication: Revisiting the absolute chirality and polymorphism of (–)-Istanbulin A
• Authors of publication: Arancibia, Luz; Naspi, Mariana; Pucci, Graciela; Rodriguez, Maricel; Di Salvo, Florencia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• a: 7.366 ± 0.0004 Å
• b: 12.8932 ± 0.0006 Å
• c: 14.9661 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.35 ± 0.12 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0719
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes