Information card for entry 4028662

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O1[C@H]2[C@H](C(=C)C1=O)CCC(=CCC[C@]1(O[C@H]21)C)C
• Title of publication: Protection-Group-Free Semisyntheses of Parthenolide and Its Cyclopropyl Analogue
• Authors of publication: Jing Long; Ya-Hui Ding; Pan-Pan Wang; Quan Zhang; Yue Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10512 - 10518
• a: 11.9456 ± 0.0011 Å
• b: 12.2757 ± 0.0012 Å
• c: 18.78 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2753.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No