Information card for entry 4513758

Structure parameters

• Formula: C22 H20 F3 N O
• Calculated formula: C22 H20 F3 N O
• Title of publication: Iron- or Copper-Catalyzed Trifluoromethylation of Acrylamide-Tethered Alkylidenecyclopropanes: Facile Synthesis of CF3-Containing Polycyclic Benzazepine Derivatives
• Authors of publication: Yu, Liu-Zhu; Xu, Qin; Tang, Xiang-Yiang; Shi, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 526
• a: 19.0615 ± 0.0017 Å
• b: 9.325 ± 0.0008 Å
• c: 20.7194 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3682.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0611
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No