Information card for entry 7118448

Structure parameters

• Chemical name: (R)-3-(4-chlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-1-(thiazol-2-yl)butan-1-one
• Formula: C14 H10 Cl F3 N2 O3 S
• Calculated formula: C14 H10 Cl F3 N2 O3 S
• SMILES: Clc1ccc([C@](CC(=O)c2sccn2)(C(F)(F)F)CN(=O)=O)cc1
• Title of publication: An efficient approach for the construction of trifluoromethylated all-carbon quaternary stereocenters: enantioselective Ni(ii)-catalyzed Michael addition of 2-acetyl azaarene to β,β-disubstituted nitroalkenes.
• Authors of publication: Hou, Xuhe; Ma, Hongli; Zhang, Zhenhua; Xie, Lei; Qin, Zhaohai; Fu, Bin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1470 - 1473
• a: 10.2939 ± 0.0005 Å
• b: 10.7278 ± 0.0003 Å
• c: 14.0751 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1554.33 ± 0.12 ų
• Cell temperature: 103.3 K
• Ambient diffraction temperature: 103.3 K
• Number of distinct elements: 7
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No