Information card for entry 1511841

Structure parameters

• Formula: C15 H21 Cl O4
• Calculated formula: C15 H21 Cl O4
• SMILES: C1C[C@@H]([C@@H](C2=C[C@H]3[C@@H](C[C@@]12C)OC(=O)[C@]3(CCl)O)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: 6.422 ± 0.004 Å
• b: 11.87 ± 0.007 Å
• c: 9.689 ± 0.006 Å
• α: 90°
• β: 103.415 ± 0.006°
• γ: 90°
• Cell volume: 718.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No