Information card for entry 4127628

Structure parameters

• Formula: C14 H18 Cl N O2
• Calculated formula: C14 H18 Cl N O2
• SMILES: Clc1ccc(cc1)/C=C/[C@@H](C)[C@@](N)(C)C(=O)OC
• Title of publication: Stereodivergent Coupling of 1,3-Dienes with Aldimine Esters Enabled by Synergistic Pd and Cu Catalysis.
• Authors of publication: Zhang, Qinglong; Yu, Huimin; Shen, Lulu; Tang, Tianhua; Dong, Dongfang; Chai, Weiwei; Zi, Weiwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14554 - 14559
• a: 5.7511 ± 0.0012 Å
• b: 7.4747 ± 0.0015 Å
• c: 32.771 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.8 ± 0.5 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0525
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No