Information card for entry 2217610

Structure parameters

• Chemical name: 4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-\ 2,5-dione
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C(=O)C(=C)[C@@H]2C[C@]3(C(=O)C=C[C@@H]3[C@H](C[C@@H]12)C)C
• Title of publication: Aromaticine, a sesquiterpene lactone from <i>Amblyopappus pusillus</i>
• Authors of publication: Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o529 - o529
• a: 6.763 ± 0.004 Å
• b: 9.932 ± 0.005 Å
• c: 18.685 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.1 ± 1.1 ų
• Cell temperature: 295 ± 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 significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes