Information card for entry 4028663

Structure parameters

• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: O1[C@@H]2[C@H]3C[C@@]3(CCC=C(CC[C@H]2C(=C)C1=O)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: 6.8519 ± 0.0015 Å
• b: 13.52 ± 0.003 Å
• c: 14.696 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1361.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No