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Information card for entry 2242198
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| Coordinates | 2242198.cif |
|---|---|
| Structure factors | 2242198.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,5-Dichloro-<i>N</i>-(2,6-dimethylphenyl)benzenesulfonamide |
|---|---|
| Formula | C14 H13 Cl2 N O2 S |
| Calculated formula | C14 H13 Cl2 N O2 S |
| SMILES | c1(cc(cc(c1)Cl)Cl)S(=O)(=O)Nc1c(cccc1C)C |
| Title of publication | Crystal structures of isomeric 3,5-dichloro-<i>N</i>-(2,3-dimethylphenyl)benzenesulfonamide, 3,5-dichloro-<i>N</i>-(2,6-dimethylphenyl)benzenesulfonamide and 3,5-dichloro-<i>N</i>-(3,5-dimethylphenyl)benzenesulfonamide |
| Authors of publication | Shakuntala, K.; Naveen, S.; Lokanath, N. K.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 673 - 677 |
| a | 8.4817 ± 0.0015 Å |
| b | 8.6149 ± 0.0015 Å |
| c | 12.167 ± 0.002 Å |
| α | 109.875 ± 0.005° |
| β | 91.9 ± 0.005° |
| γ | 114.19 ± 0.005° |
| Cell volume | 747.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1489 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.2218 |
| Weighted residual factors for all reflections included in the refinement | 0.2325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242198.cif 2242198.hkl |
| 199165 | 2017-07-25 | cif/ hkl/ Adding structures of 2242197, 2242198, 2242199 via cif-deposit CGI script. |
2242198.cif 2242198.hkl |
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