Information card for entry 1511840

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: [C@H]12C[C@]3([C@H](CCC[C@@]3(C[C@H]1OC(=O)C2=C)C)C)O
• 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: 12.07 ± 0.01 Å
• b: 7.88 ± 0.006 Å
• c: 14.734 ± 0.012 Å
• α: 90°
• β: 93.781 ± 0.009°
• γ: 90°
• Cell volume: 1398.3 ± 1.9 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: 0.1102
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No