Information card for entry 4038394

Structure parameters

• Formula: C28 H23 N O
• Calculated formula: C28 H23 N O
• SMILES: o1c(c(c2c1ccc1c2cccc1)C/C=C/c1c(N)cc(cc1)C)c1ccccc1
• Title of publication: Ligand-Free Pd-Catalyzed Synthesis of 3-Allylbenzofurans by Merging Decarboxylative Allylation and Nucleophilic Cyclization.
• Authors of publication: Zhang, Jie; Wang, Jia-Yin; Huang, Min-Hua; Hao, Wen-Juan; Tu, Xing-Chao; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 4.9482 ± 0.0006 Å
• b: 26.28 ± 0.003 Å
• c: 32.363 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4208.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1883
• Residual factor for significantly intense reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.3104
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No