Information card for entry 7154330

Structure parameters

• Formula: C17 H14 F3 N3 S
• Calculated formula: C17 H14 F3 N3 S
• SMILES: C(c1ccc(cc1)n1ncc(n1)Sc1c(cccc1C)C)(F)(F)F
• Title of publication: NiSO4-catalyzed C-H activation/C-S cross-coupling of 1,2,3-triazole N-oxides with thiols.
• Authors of publication: Zhu, Jiayi; Chen, Yu; Lin, Feng; Wang, Baoshuang; Chen, Zhengwang; Liu, Liangxian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3711 - 3720
• a: 14.222 ± 0.005 Å
• b: 8.925 ± 0.005 Å
• c: 25.35 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3218 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No