Information card for entry 4128394

Structure parameters

• Formula: C23 H24 Cl N O4
• Calculated formula: C23 H24 Cl N O4
• SMILES: Clc1ccc([C@@H]([C@](NC(=O)c2ccc(OC)cc2)(C(=O)OC)C)/C=C\C=C)cc1
• Title of publication: Nucleophile-Dependent Z/ E- and Regioselectivity in the Palladium-Catalyzed Asymmetric Allylic C-H Alkylation of 1,4-Dienes.
• Authors of publication: Lin, Hua-Chen; Xie, Pei-Pei; Dai, Zhen-Yao; Zhang, Shuo-Qing; Wang, Pu-Sheng; Chen, Yu-Gen; Wang, Tian-Ci; Hong, Xin; Gong, Liu-Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5824 - 5834
• a: 9.5175 ± 0.0001 Å
• b: 10.2604 ± 0.0001 Å
• c: 22.887 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.99 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No