Information card for entry 4029137

Structure parameters

• Formula: C16 H17 F3 N2 S
• Calculated formula: C16 H17 F3 N2 S
• SMILES: s1c2c3n(nc(c3)C(F)(F)F)c(c(c2cc1)CCC)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: 8.548 ± 0.002 Å
• b: 9.543 ± 0.002 Å
• c: 19.894 ± 0.005 Å
• α: 88.27 ± 0.005°
• β: 81.218 ± 0.006°
• γ: 82.774 ± 0.005°
• Cell volume: 1591 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No