Information card for entry 1518193

Structure parameters

• Formula: C17 H14 F3 N O2
• Calculated formula: C17 H14 F3 N O2
• SMILES: FC(F)(F)[C@H]1C(=O)N(C2([C@@H]1c1ccccc1)C=CC(=O)C=C2)C.FC(F)(F)[C@@H]1C(=O)N(C2([C@H]1c1ccccc1)C=CC(=O)C=C2)C
• 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: 15.116 ± 0.003 Å
• b: 8.2473 ± 0.0016 Å
• c: 12.417 ± 0.003 Å
• α: 90°
• β: 104.84 ± 0.03°
• γ: 90°
• Cell volume: 1496.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No