Information card for entry 7128049

Structure parameters

• Formula: C17 H14 F3 N O
• Calculated formula: C17 H14 F3 N O
• SMILES: FC(F)(F)[C@@H]1N(c2c([C@H]1C(=O)c1ccccc1)cccc2)C.FC(F)(F)[C@H]1N(c2c([C@@H]1C(=O)c1ccccc1)cccc2)C
• Title of publication: Copper-catalyzed cyclization reaction: synthesis of trifluoromethylated indolinyl ketones.
• Authors of publication: Ji, Wangqin; Wu, Hai-Hong; Li, Wenbo; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 36
• Pages of publication: 4448 - 4451
• a: 17.7969 ± 0.0002 Å
• b: 8.4754 ± 0.0001 Å
• c: 19.1353 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2886.29 ± 0.05 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No