Information card for entry 1511842

Structure parameters

• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: [C@@H]12C[C@]3(C[C@H](CC(=C)[C@@H]3C[C@@H]1[C@@](C(=O)O2)(C)O)O)C
• Title of publication: Structural Investigation and Biological Activity of Sesquiterpene Lactones from the Traditional Chinese HerbInula racemosa
• Authors of publication: Ma, Yan-Yan; Zhao, Deng-Gao; Gao, Kun
• Journal of publication: Journal of Natural Products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 564
• a: 6.155 ± 0.008 Å
• b: 11.287 ± 0.015 Å
• c: 9.836 ± 0.013 Å
• α: 90°
• β: 96.098 ± 0.014°
• γ: 90°
• Cell volume: 679.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No