Information card for entry 7132221

Structure parameters

• Formula: C21 H20 F3 N O4
• Calculated formula: C21 H20 F3 N O4
• SMILES: FC(F)(F)[C@](O)(C[C@]1(c2ccccc2N(C1=O)c1ccccc1)C)C(=O)OCC.FC(F)(F)[C@@](O)(C[C@@]1(c2ccccc2N(C1=O)c1ccccc1)C)C(=O)OCC
• Title of publication: Catalyst- and additive-free cascade radical addition/cyclization of N-arylacrylamides with trifluoropyruvates
• Authors of publication: Tan, Yongbo; Huang, Huawen
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.2852 ± 0.0002 Å
• b: 11.2257 ± 0.0003 Å
• c: 17.4566 ± 0.0004 Å
• α: 103.431 ± 0.002°
• β: 92.656 ± 0.002°
• γ: 90.1 ± 0.002°
• Cell volume: 1958.12 ± 0.08 ų
• Cell temperature: 297.44 ± 0.1 K
• Ambient diffraction temperature: 297.44 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No