Information card for entry 4135009

Structure parameters

• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: O(C(=O)/C(=C/C=C(\c1ccccc1)CO)c1ccccc1)C
• Title of publication: Pd-Catalyzed Decarboxylative Olefination: Stereoselective Synthesis of Polysubstituted Butadienes and Bioactive Macrocyclic Inhibitors.
• Authors of publication: Song, Bichao; Xie, Peipei; Li, Yingzi; Hao, Jiping; Wang, Lu; Chen, Xiangyang; Xu, Zhongliang; Quan, Haitian; Lou, Li-Guang; Xia, Yuanzhi; Houk, K. N.; Yang, Weibo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.89 ± 0.003 Å
• b: 14.011 ± 0.005 Å
• c: 12.417 ± 0.005 Å
• α: 90°
• β: 96.911 ± 0.008°
• γ: 90°
• Cell volume: 1535.4 ± 1 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No