Information card for entry 7251255

Structure parameters

• Formula: C21 H20 F3 N O
• Calculated formula: C21 H20 F3 N O
• Title of publication: Rearrangement-Driven Divergent Synthesis: A Metal-Free Tandem Annulation for CF3-Functionalized 1-(Aminomethyl)naphthalen-2-ols and 1-(2-Naphthyl)azetidines
• Authors of publication: Wang, Bin; Li, Zekun; Cao, Hua
• Journal of publication: Green Chemistry
• Year of publication: 2025
• a: 9.5424 ± 0.0005 Å
• b: 19.5291 ± 0.0008 Å
• c: 10.0245 ± 0.0005 Å
• α: 90°
• β: 111.692 ± 0.005°
• γ: 90°
• Cell volume: 1735.82 ± 0.16 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No