Information card for entry 1555998

Structure parameters

• Formula: C20 H12 F3 N3
• Calculated formula: C20 H12 F3 N3
• SMILES: c12ccc3ccccc3c1c(c(N)n2c1ccc(cc1)C(F)(F)F)C#N
• Title of publication: Advanced Nitroso Aldol Reaction: Metal-Free Cross-Coupling of Anilines with Silyl Enol Ethers en Route to α-Amino Ketones.
• Authors of publication: Ramakrishna, Isai; Bhajammanavar, Vinod; Mallik, Sumitava; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 516 - 519
• a: 11.696 ± 0.002 Å
• b: 9.0705 ± 0.0014 Å
• c: 15.811 ± 0.003 Å
• α: 90°
• β: 102.782 ± 0.006°
• γ: 90°
• Cell volume: 1635.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1794
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No