Information card for entry 2232553

Structure parameters

• Chemical name: (1<i>S</i>,6<i>S</i>,2<i>R</i>)-9,13-dimethyl-5-methylene-3- oxatricyclo[8.3.0.0^2,6^]trideca-9,12-diene-4,11-dione
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: O=C1C2=C(CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]2C(=C1)C)C
• Title of publication: Dehydroleucodin: a guaiane-type sesquiterpene lactone
• Authors of publication: Priestap, Horacio A.; Abboud, Khalil A.; Velandia, Alvaro E.; Lopez, Luis A.; Barbieri, Manuel A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3470
• a: 7.5101 ± 0.0003 Å
• b: 11.1065 ± 0.0004 Å
• c: 15.0228 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.07 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0271
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes