Information card for entry 4130972

Structure parameters

• Formula: C31 H28 N2 O
• Calculated formula: C31 H28 N2 O
• SMILES: O=C1N(N=C([C@@]1(C/C=C/c1cc2ccccc2cc1)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: 9.8305 ± 0.0013 Å
• b: 7.1725 ± 0.0009 Å
• c: 18.792 ± 0.003 Å
• α: 90°
• β: 91.454 ± 0.01°
• γ: 90°
• Cell volume: 1324.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2248
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No