Information card for entry 2238981

Structure parameters

• Chemical name: <i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide
• Formula: C14 H12 N2 O5 S
• Calculated formula: C14 H12 N2 O5 S
• SMILES: S(=O)(=O)(NC(=O)c1cc(N(=O)=O)ccc1)c1ccc(cc1)C
• Title of publication: <i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide
• Authors of publication: Sreenivasa, S.; Nanjundaswamy, M. S.; Sudha, A. G.; Pampa, K. J.; Lokanath, N. K.; Suchetan, P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o191
• a: 4.9736 ± 0.0005 Å
• b: 23.245 ± 0.002 Å
• c: 12.7197 ± 0.0011 Å
• α: 90°
• β: 100.82 ± 0.004°
• γ: 90°
• Cell volume: 1444.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes