Information card for entry 2220416

Structure parameters

• Chemical name: Dehydrobrachylaenolide
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: C1(=C)C(=O)C=C[C@@]2(CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12)C
• Title of publication: Dehydrobrachylaenolide: an eudesmane-type sesquiterpene lactone
• Authors of publication: Rademeyer, M.; van Heerden, F. R.; van der Merwe, M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o196
• a: 9.5648 ± 0.0006 Å
• b: 11.1631 ± 0.0006 Å
• c: 11.5542 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.67 ± 0.12 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: 0.0397
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes