Information card for entry 1518194

Structure parameters

• Formula: C22 H20 F3 N O4
• Calculated formula: C22 H20 F3 N O4
• SMILES: FC(F)(F)[C@@H]1[C@H](C2(N(C1=O)C(C)C)C=CC(=O)C=C2)/C=C/c1ccc2OCOc2c1.FC(F)(F)[C@H]1[C@@H](C2(N(C1=O)C(C)C)C=CC(=O)C=C2)/C=C/c1ccc2OCOc2c1
• Title of publication: Copper-mediated α-trifluoromethylation of N-phenylcinnamamides coupled with dearomatization: access to trifluoromethylated 1-azaspiro[4.5]decanes.
• Authors of publication: Han, Guifang; Wang, Qiang; Liu, Yuxiu; Wang, Qingmin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5914 - 5917
• a: 10.383 ± 0.002 Å
• b: 11.016 ± 0.002 Å
• c: 17.728 ± 0.004 Å
• α: 90°
• β: 90.68 ± 0.03°
• γ: 90°
• Cell volume: 2027.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.12
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No