Information card for entry 4029139

Structure parameters

• Formula: C18 H19 F3 N2
• Calculated formula: C18 H19 F3 N2
• SMILES: FC(F)(F)c1nn2c(c1)c1ccccc1c(c2CCC)CCC
• Title of publication: Combined experimental and computational investigations of rhodium- and ruthenium-catalyzed C-h functionalization of pyrazoles with alkynes.
• Authors of publication: Algarra, Andrés G; Cross, Warren B.; Davies, David L.; Khamker, Qudsia; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 1954 - 1970
• a: 16.927 ± 0.016 Å
• b: 4.693 ± 0.005 Å
• c: 21.28 ± 0.02 Å
• α: 90°
• β: 110.54 ± 0.02°
• γ: 90°
• Cell volume: 1583 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.2318
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No