Information card for entry 7119314

Structure parameters

• Formula: C16 H16 F3 N O2 S
• Calculated formula: C16 H16 F3 N O2 S
• SMILES: S(=O)(=O)(N(C(c1ccc(cc1)C(F)(F)F)C)C)c1ccccc1
• Title of publication: In situ generation and reactions of p-(trifluoromethyl)benzyl electrophiles: an efficient access to p-(trifluoromethyl)benzyl compounds.
• Authors of publication: Dong, Jinhuan; Xin, Shuang; Wang, Yanqing; Pan, Ling; Liu, Qun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1668 - 1671
• a: 8.5653 ± 0.0013 Å
• b: 10.5123 ± 0.0016 Å
• c: 17.819 ± 0.003 Å
• α: 90°
• β: 94.319 ± 0.003°
• γ: 90°
• Cell volume: 1599.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No