Information card for entry 4124911

Structure parameters

• Formula: C16 H15 Cl4 N O4
• Calculated formula: C16 H15 Cl4 N O4
• SMILES: Clc1c(Cl)c2C(=O)N(OC(=O)C(CCCC)CC)C(=O)c2c(Cl)c1Cl
• Title of publication: Practical Ni-Catalyzed Aryl-Alkyl Cross-Coupling of Secondary Redox-Active Esters.
• Authors of publication: Cornella, Josep; Edwards, Jacob T.; Qin, Tian; Kawamura, Shuhei; Wang, Jie; Pan, Chung-Mao; Gianatassio, Ryan; Schmidt, Michael; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2174 - 2177
• a: 8.87 ± 0.0007 Å
• b: 9.1094 ± 0.0008 Å
• c: 12.6095 ± 0.001 Å
• α: 104.489 ± 0.003°
• β: 90.358 ± 0.003°
• γ: 111.767 ± 0.003°
• Cell volume: 910.54 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No