Information card for entry 1553755

Structure parameters

• Formula: C7.75 H7.75 F7.75 N7.75 O7.75 S7.75
• Calculated formula: C30 H19 F3 N O5 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)/C(=C\c1ccccc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F)c1ccccc1
• Title of publication: Copper-catalyzed oxidative amidation of α,β-unsaturated ketones via selective C‒H or C‒C bond cleavage
• Authors of publication: Pouambeka, Tony Wheellyam; Zhang, Ge; Zheng, Guang-Fan; Xu, Guo-Xing; Zhang, Qian; Xiong, Tao; Zhang, Qian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1420
• a: 8.086 ± 0.005 Å
• b: 14.196 ± 0.005 Å
• c: 23.304 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2675 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No