Information card for entry 7119693

Structure parameters

• Chemical name: 6-Trifluormethansulfonat-2-phenyl-1,3-benzoxazole
• Formula: C14 H8 F3 N O4 S
• Calculated formula: C14 H8 F3 N O4 S
• SMILES: c1(nc2ccc(cc2o1)OS(=O)(=O)C(F)(F)F)c1ccccc1
• Title of publication: Electrochemical synthesis of benzoxazoles from anilides - a new approach to employ amidyl radical intermediates.
• Authors of publication: Gieshoff, Tile; Kehl, Anton; Schollmeyer, Dieter; Moeller, Kevin D.; Waldvogel, Siegfried R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 2974 - 2977
• a: 16.5356 ± 0.0013 Å
• b: 7.3275 ± 0.0004 Å
• c: 11.8114 ± 0.0009 Å
• α: 90°
• β: 107.518 ± 0.006°
• γ: 90°
• Cell volume: 1364.75 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No