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Information card for entry 2243428
Preview
| Coordinates | 2243428.cif |
|---|---|
| Structure factors | 2243428.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>-Diisopropyl-4-methylbenzenesulfonamide |
|---|---|
| Formula | C13 H21 N O2 S |
| Calculated formula | C13 H21 N O2 S |
| SMILES | S(=O)(=O)(N(C(C)C)C(C)C)c1ccc(cc1)C |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>-diisopropyl-4-methylbenzenesulfonamide |
| Authors of publication | Stenfors, Brock A.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 1018 - 1021 |
| a | 12.87828 ± 0.00018 Å |
| b | 6.88418 ± 0.0001 Å |
| c | 16.208 ± 0.0002 Å |
| α | 90° |
| β | 108.151 ± 0.0008° |
| γ | 90° |
| Cell volume | 1365.44 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 172.98 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2243428.cif 2243428.hkl |
| 252984 | 2020-06-06 | cif/ hkl/ Adding structures of 2243428 via cif-deposit CGI script. |
2243428.cif 2243428.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.