Information card for entry 1517176

Structure parameters

• Formula: C22 H20 Br F3 N2 O2 S
• Calculated formula: C22 H20 Br F3 N2 O2 S
• SMILES: Brc1ccc(C(=C2\CN(S(=O)(=O)c3ccc(cc3)C)CC2(CC(F)(F)F)C)\C#N)cc1
• 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: 12.3141 ± 0.0009 Å
• b: 25.4743 ± 0.0019 Å
• c: 14.8041 ± 0.0009 Å
• α: 90°
• β: 94.832 ± 0.005°
• γ: 90°
• Cell volume: 4627.4 ± 0.6 ų
• Cell temperature: 294.67 ± 0.13 K
• Ambient diffraction temperature: 294.67 ± 0.13 K
• Number of distinct elements: 7
• 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: 0.2802
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.3269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No