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Information card for entry 2020831
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| Coordinates | 2020831.cif |
|---|---|
| Structure factors | 2020831.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199121 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020830, 2020831 via cif-deposit CGI script. |
2020831.cif 2020831.hkl |
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Users of the data should acknowledge the original authors of the
structural data.