Information card for entry 1554476

Structure parameters

• Chemical name: 2-(1-(4-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-2-ium-4-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
• Formula: C14 H11 Cl F6 N2 O5 S2
• Calculated formula: C14 H11 Cl F6 N2 O5 S2
• SMILES: C(Cc1c(n(c2ccc(cc2)Cl)[nH+]c1C)O)(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Title of publication: Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles
• Authors of publication: Almendros, Pedro; Yanai, Hikaru; Hoshikawa, Shoki; Aragoncillo, Cristina; Lázaro-Milla, Carlos; Toledano-Pinedo, Mireia; Matsumoto, Takashi; Alcaide, Benito
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3163
• a: 31.442 ± 0.002 Å
• b: 7.7594 ± 0.0005 Å
• c: 16.3435 ± 0.0011 Å
• α: 90°
• β: 91.74 ± 0.001°
• γ: 90°
• Cell volume: 3985.5 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No