Information card for entry 1529877

Structure parameters

• Formula: C22 H21 Cl F3 N O2 S2
• Calculated formula: C22 H21 Cl F3 N O2 S2
• SMILES: Clc1ccc2C3=C(SC(F)(F)F)CN(S(=O)(=O)c4ccc(cc4)C)CC3C(c2c1)(C)C
• Title of publication: AgSCF3-Mediated Trifluoromethylthiolation/Radical Cascade Cyclization of 1,6-Enynes.
• Authors of publication: Qiu, Yi-Feng; Zhu, Xin-Yu; Li, Ying-Xiu; He, Yu-Tao; Yang, Fang; Wang, Jia; Hua, Hui-Liang; Zheng, Lan; Wang, Li-Chen; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3694 - 3697
• a: 5.4961 ± 0.0005 Å
• b: 23.714 ± 0.0019 Å
• c: 17.6522 ± 0.0013 Å
• α: 90°
• β: 96.871 ± 0.007°
• γ: 90°
• Cell volume: 2284.2 ± 0.3 ų
• Cell temperature: 295.35 ± 0.1 K
• Ambient diffraction temperature: 295.35 ± 0.1 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: 0.2562
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No