Information card for entry 7154574

Structure parameters

• Formula: C22 H16 F3 N O
• Calculated formula: C22 H16 F3 N O
• SMILES: O1C(=Nc2c(C1(c1ccccc1)CC(F)(F)F)cccc2)c1ccccc1
• Title of publication: Copper-catalyzed trifluoromethylation of alkenes: synthesis of trifluoromethylated benzoxazines.
• Authors of publication: Jana, Sadhan; Ashokan, Athira; Kumar, Shailesh; Verma, Ajay; Kumar, Sangit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8411 - 8415
• a: 16.972 ± 0.003 Å
• b: 11.3201 ± 0.0016 Å
• c: 18.722 ± 0.003 Å
• α: 90°
• β: 98.676 ± 0.005°
• γ: 90°
• Cell volume: 3555.8 ± 1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1296
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No