Information card for entry 4035857

Structure parameters

• Formula: C9 H12 F3 N O3 S
• Calculated formula: C9 H12 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[nH+]1c(cc(cc1C)C)C
• Title of publication: Highly Discriminative and Chemoselective Deprotection/Transformations of Acetals with the Combination of Trialkylsilyl Triflate/2,4,6-Collidine.
• Authors of publication: Ohta, Reiya; Matsumoto, Nao; Ueyama, Yoshifumi; Kuboki, Yuichi; Aoyama, Hiroshi; Murai, Kenichi; Arisawa, Mitsuhiro; Maegawa, Tomohiro; Fujioka, Hiromichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6432 - 6443
• a: 17.105 ± 0.0013 Å
• b: 8.9423 ± 0.0006 Å
• c: 16.1115 ± 0.0015 Å
• α: 90°
• β: 95.622 ± 0.007°
• γ: 90°
• Cell volume: 2452.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1708
• Residual factor for significantly intense reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.329
• Weighted residual factors for all reflections included in the refinement: 0.35
• Goodness-of-fit parameter for all reflections included in the refinement: 1.407
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No