Information card for entry 7155017

Structure parameters

• Chemical name: (R,Z)-3-(4-fluorophenyl)-2-(hydroxyimino)-3-(trifluoromethyl)-3,5,6,7-tetrahydrobenzofuran-4(2H)-one
• Formula: C15 H11 F4 N O3
• Calculated formula: C15 H11 F4 N O3
• SMILES: Fc1ccc([C@@]2(/C(=N/O)OC3=C2C(=O)CCC3)C(F)(F)F)cc1
• Title of publication: The squaramide-catalyzed asymmetric Michael/cyclization tandem reaction for the synthesis of chiral trifluoromethylated hydroxyimino tetrahydrobenzofuranones.
• Authors of publication: Liu, Wei; Lai, Xiaoyan; Zha, Gaofeng; Xu, Yan; Sun, Panpan; Xia, Tao; Shen, Yongcun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3603 - 3607
• a: 8.7967 ± 0.0004 Å
• b: 9.2428 ± 0.0004 Å
• c: 17.2636 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.64 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0439
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No