Information card for entry 4133590

Structure parameters

• Formula: C15 H16 Cl N O
• Calculated formula: C15 H16 Cl N O
• SMILES: ClCCCc1c(=O)[nH]c(c(c1)c1ccccc1)C
• Title of publication: Copper-Catalyzed Radical 1,4-Difunctionalization of 1,3-Enynes with Alkyl Diacyl Peroxides and N-Fluorobenzenesulfonimide.
• Authors of publication: Zhu, Xiaotao; Deng, Weili; Chiou, Mong-Feng; Ye, Changqing; Jian, Wujun; Zeng, Yuehua; Jiao, Yihang; Ge, Liang; Li, Yajun; Zhang, Xinhao; Bao, Hongli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 548 - 559
• a: 22.96 ± 0.005 Å
• b: 11.149 ± 0.002 Å
• c: 10.666 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2730.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No