Information card for entry 1529429

Structure parameters

• Formula: C15 H17 F3 O3
• Calculated formula: C15 H17 F3 O3
• SMILES: FC(F)(F)/C1=C/CC[C@]2(O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1)C
• Title of publication: Syntheses and Biological Evaluation of Costunolide, Parthenolide, and Their Fluorinated Analogues.
• Authors of publication: Yang, Zhong-Jin; Ge, Wei-Zhi; Li, Qiu-Ying; Lu, Yaxin; Gong, Jian-Miao; Kuang, Bei-Jia; Xi, Xiaonan; Wu, Haiting; Zhang, Quan; Chen, Yue
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 17
• Pages of publication: 7007 - 7020
• a: 8.511 ± 0.004 Å
• b: 11.945 ± 0.006 Å
• c: 14.173 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No