Information card for entry 2200222

Structure parameters

• Chemical name: 2-(Toluene-4-sulfonylamino)benzoyl fluoride
• Formula: C14 H12 F N O3 S
• Calculated formula: C14 H12 F N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)Nc1ccccc1C(=O)F
• Title of publication: 2-(Toluene-4-sulfonylamino)benzoyl fluoride
• Authors of publication: Ziemer, Burkhard; Surygina, Oxana; Ehwald, Max
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o139 - o140
• a: 11.908 ± 0.003 Å
• b: 8.2396 ± 0.0014 Å
• c: 13.925 ± 0.004 Å
• α: 90°
• β: 103.14 ± 0.03°
• γ: 90°
• Cell volume: 1330.5 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes