Information card for entry 2311422

Structure parameters

• Chemical name: 6a<i>R</i>,6 b<i>R</i>,8a<i>S</i>,9a<i>R</i>,12a<i>R</i>,14b<i>R</i>)-4,4,6a,6 b,8a,14b-Hexamethyl-12-methyleneicosahydro-3<i>H</i>-phenanthro[1',2':6,7]indeno[2,1-<i>b</i>]furan-3,11(2<i>H</i>)-dione
• Formula: C30 H44 O3
• Calculated formula: C30 H44 O3
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@@H]2C(=C)C(=O)O[C@@H]2C1)C)C)C)C
• Title of publication: Crystal structure of ochraceolide A isolated from <i>Elaeodendron trichotomum</i> (Turcz.) Lundell.
• Authors of publication: Herrera-España, Angel D; Mena-Rejón, Gonzalo J; Hernández-Ortega, Simón; Quijano, Leovigildo; Mirón-López, Gumersindo
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1475 - 1478
• a: 7.6131 ± 0.0005 Å
• b: 11.7216 ± 0.0007 Å
• c: 27.7076 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2472.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No