Information card for entry 1553027

Structure parameters

• Formula: C22 H18 F3 N O
• Calculated formula: C22 H18 F3 N O
• SMILES: C(=O)(c1ccc(cc1)C(F)(F)F)N(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Imino exchange reaction in a dearomatization strategy: synthesis of N-acyl diarylamines and phenothiazines from two anilines
• Authors of publication: Zhang, Li; Wang, Huiqing; Yang, Bo; Fan, Renhua
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1055
• a: 9.398 ± 0.004 Å
• b: 10.644 ± 0.004 Å
• c: 18.906 ± 0.008 Å
• α: 90°
• β: 100.921 ± 0.006°
• γ: 90°
• Cell volume: 1857 ± 1.3 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: 0.1096
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No