Information card for entry 4024205

Structure parameters

• Formula: C19 H17 Cl F3 N O2
• Calculated formula: C19 H17 Cl F3 N O2
• SMILES: Clc1ccc(c2c(N(C(=O)C(F)(F)F)C(=O)CC)c(c(cc2)C)C)cc1
• Title of publication: Palladium-Catalyzed Anilide ortho-Arylation and Subsequent One-Pot Cyclization to Phenanthridines
• Authors of publication: Dmitry Shabashov; Olafs Daugulis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7720 - 7725
• a: 8.25 ± 0.002 Å
• b: 13.256 ± 0.004 Å
• c: 16.975 ± 0.005 Å
• α: 90°
• β: 92.084 ± 0.004°
• γ: 90°
• Cell volume: 1855.2 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No