Information card for entry 4021921

Structure parameters

• Formula: C20 H18 F3 N
• Calculated formula: C20 H18 F3 N
• SMILES: n1c2ccc(cc2c(cc1c1ccccc1)CCCC)C(F)(F)F
• Title of publication: Nickel-Catalyzed Cyclization of 2-Iodoanilines with Aroylalkynes: An Efficient Route for Quinoline Derivatives
• Authors of publication: Rajendra Prasad Korivi; Chien-Hong Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7079 - 7082
• a: 10.8344 ± 0.0015 Å
• b: 18.814 ± 0.003 Å
• c: 8.0715 ± 0.0011 Å
• α: 90°
• β: 96.537 ± 0.003°
• γ: 90°
• Cell volume: 1634.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No