Information card for entry 4135010

Structure parameters

• Formula: C25 H23 N O4 S
• Calculated formula: C25 H23 N O4 S
• SMILES: S(=O)(=O)(Nc1c(/C=C/C=C(c2ccccc2)/C(=O)OC)cccc1)c1ccc(cc1)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: 10.97 ± 0.006 Å
• b: 6.974 ± 0.005 Å
• c: 29.88 ± 0.02 Å
• α: 90°
• β: 95.82 ± 0.02°
• γ: 90°
• Cell volume: 2274 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No