Information card for entry 1554477

Structure parameters

• Chemical name: 3-(2,2-Bis((trifluoromethyl)sulfonyl)ethyl)-4-hydroxy-2H-chromen-2-one
• Formula: C13 H8 F6 O7 S2
• Calculated formula: C13 H8 F6 O7 S2
• SMILES: c1(c(c2ccccc2oc1=O)O)CC(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: 5.7308 ± 0.0005 Å
• b: 13.6484 ± 0.0013 Å
• c: 21.184 ± 0.002 Å
• α: 90°
• β: 95.748 ± 0.001°
• γ: 90°
• Cell volume: 1648.6 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No