Information card for entry 4035194

Structure parameters

• Formula: C17 H16 F3 N O2 S
• Calculated formula: C17 H16 F3 N O2 S
• SMILES: c1ccccc1S(=O)(=O)N1c2ccccc2C(C1)(C)CC(F)(F)F
• Title of publication: Synthesis of CF₃CH₂-Containing Indolines by Transition-Metal-Free Aryltrifluoromethylation of Unactivated Alkenes.
• Authors of publication: Liang, Deqiang; Dong, Qishan; Xu, Penghui; Dong, Ying; Li, Weili; Ma, Yinhai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11978 - 11986
• a: 8.2932 ± 0.0016 Å
• b: 9.6779 ± 0.0017 Å
• c: 10.89 ± 0.002 Å
• α: 94.56 ± 0.015°
• β: 105.319 ± 0.017°
• γ: 101.949 ± 0.016°
• Cell volume: 816.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No