Information card for entry 1517177

Structure parameters

• Formula: C21 H19 F3 N4 O3 S
• Calculated formula: C21 H19 F3 N4 O3 S
• SMILES: S(=O)(=O)(N1CC(=C(N=N#N)\c2ccccc2)\C(C1=O)(C)CC(F)(F)F)c1ccc(cc1)C
• Title of publication: Copper-catalyzed three-component cyanotrifluoromethylation/azidotrifluoromethylation and carbocyclization of 1,6-enynes.
• Authors of publication: He, Yu-Tao; Li, Lian-Hua; Zhou, Zhao-Zhao; Hua, Hui-Liang; Qiu, Yi-Feng; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3896 - 3899
• a: 16.421 ± 0.002 Å
• b: 8.6118 ± 0.0012 Å
• c: 16.299 ± 0.002 Å
• α: 90°
• β: 104.901 ± 0.015°
• γ: 90°
• Cell volume: 2227.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2052
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.3403
• Weighted residual factors for all reflections included in the refinement: 0.4317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No