Information card for entry 1511843

Structure parameters

• Formula: C15 H24 O4
• Calculated formula: C15 H24 O4
• SMILES: C1=C2[C@@]([C@H](C[C@@H]1O)C)(C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C)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: 8.379 ± 0.006 Å
• b: 9.018 ± 0.006 Å
• c: 19.545 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No