Information card for entry 1513305

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O[C@H]1CC[C@H]([C@@]2(C[C@H](CC[C@@]12O)C1=CC1=O)C)C
• Title of publication: Sesquiterpenoids fromInula lineariifoliaInhibit Nitric Oxide Production
• Authors of publication: Nie, Li-Yue; Qin, Jiang-Jiang; Huang, Ying; Yan, Lan; Liu, Yu-Bo; Pan, Yue-Xing; Jin, Hui-Zi; Zhang, Wei-Dong
• Journal of publication: Journal of Natural Products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1117 - 1120
• a: 7.6657 ± 0.0009 Å
• b: 10.1466 ± 0.0012 Å
• c: 9.1327 ± 0.0011 Å
• α: 90°
• β: 111.211 ± 0.002°
• γ: 90°
• Cell volume: 662.23 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No