Information card for entry 2241630

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenylsulfonyl)-4-fluorobenzamide monohydrate
• Formula: C13 H11 Cl F N O4 S
• Calculated formula: C13 H11 Cl F N O4 S
• SMILES: S(=O)(=O)(NC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1.O
• Title of publication: Crystal structures of three <i>N</i>-(arylsulfonyl)-4-fluorobenzamides
• Authors of publication: Suchetan, P. A.; Naveen, S.; Lokanath, N. K.; Srivishnu, K. S.; Supriya, G. M.; Lakshmikantha, H. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 575 - 582
• a: 45.5989 ± 0.0011 Å
• b: 4.8853 ± 0.0001 Å
• c: 12.6517 ± 0.0003 Å
• α: 90°
• β: 94.481 ± 0.001°
• γ: 90°
• Cell volume: 2809.73 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0442
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No