Information card for entry 4130973

Structure parameters

• Formula: C30 H25 Cl N4 O3
• Calculated formula: C30 H25 Cl N4 O3
• SMILES: Clc1ccc(C[C@@]2(C/C=C\C=N\N3C(=O)c4ccccc4C3=O)C(=O)N(N=C2C)c2ccc(cc2)C)cc1
• 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: 29.178 ± 0.006 Å
• b: 7.2062 ± 0.0014 Å
• c: 27.81 ± 0.006 Å
• α: 90°
• β: 118.307 ± 0.004°
• γ: 90°
• Cell volume: 5148.2 ± 1.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No