Information card for entry 4130974

Structure parameters

• Formula: C37 H32 N4 O3
• Calculated formula: C37 H32 N4 O3
• SMILES: O=C1N(N=C([C@]1([C@@H](/C=C/C=N/N1C(=O)c2ccccc2C1=O)Cc1ccccc1)Cc1ccccc1)C)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Allylic C-H Alkylation of Terminal Olefins with Pyrazol-5-ones Enabled by Cooperative Catalysis of Palladium Complex and Brønsted Acid.
• Authors of publication: Lin, Hua-Chen; Wang, Pu-Sheng; Tao, Zhong-Lin; Chen, Yu-Gen; Han, Zhi-Yong; Gong, Liu-Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14354 - 14361
• a: 8.8033 ± 0.0004 Å
• b: 14.9971 ± 0.0007 Å
• c: 24.8202 ± 0.0011 Å
• α: 84.356 ± 0.003°
• β: 85.371 ± 0.003°
• γ: 79.193 ± 0.004°
• Cell volume: 3196.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No