Information card for entry 4036542

Structure parameters

• Formula: C21 H16 Cl F7 N4 O6
• Calculated formula: C21 H16 Cl F7 N4 O6
• SMILES: Clc1ccc(cc1)C(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)\C=C(OCCOC)\C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Cu-Catalyzed Multicomponent Reaction of Styrenes, Perfluoroalkyl Halide, Alcohol, and tert-Butyl Hydroperoxide: One-Pot Synthesis of (Z)-β-Alkoxyperfluoroalkenone.
• Authors of publication: Luo, Qiang; Liu, Chunmei; Tong, Jingjing; Shao, Ying; Shan, Wenyu; Wang, Hanghang; Zheng, Hao; Cheng, Jiang; Wan, Xiaobing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3103 - 3111
• a: 13.1005 ± 0.0006 Å
• b: 15.4782 ± 0.0008 Å
• c: 11.8098 ± 0.0006 Å
• α: 90°
• β: 96.704 ± 0.0014°
• γ: 90°
• Cell volume: 2378.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No