Information card for entry 2020831

Structure parameters

• Chemical name: 4-Bromo-<i>N</i>-[(4-nitrophenyl)sulfonyl]benzamide
• Formula: C13 H9 Br N2 O5 S
• Calculated formula: C13 H9 Br N2 O5 S
• SMILES: Brc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Crystal structures of isomeric 4-bromo-N-[(2-nitrophenyl)sulfonyl]benzamide and 4-bromo-N-[(4-nitrophenyl)sulfonyl]benzamide
• Authors of publication: Naveen, S.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Suchetan, P. A.; Abdoh, M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 314
• a: 9.6085 ± 0.0004 Å
• b: 10.3246 ± 0.0005 Å
• c: 27.7296 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2750.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes