Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7230753
Preview
| Coordinates | 7230753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-(2-methyl-4-oxopentan-2-yl)sulfathiazoium tosylate |
|---|---|
| Chemical name | N-(2-methyl-4-oxopentan-2-yl)-4-(N-(thiazol-2(3H)-ylidene)sulfamoyl)benzenaminium 4-methylbenzenesulfonate |
| Formula | C22 H27 N3 O6 S3 |
| Calculated formula | C22 H27 N3 O6 S3 |
| Title of publication | Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs |
| Authors of publication | Seaton, Colin C.; Thomas, Rayan R.; Essifaow, Eman A. A.; Nauha, Elisa; Munshi, Tasnim; Scowen, Ian J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 24 |
| Pages of publication | 3428 |
| a | 13.1054 ± 0.0004 Å |
| b | 13.3838 ± 0.0003 Å |
| c | 17.8464 ± 0.0004 Å |
| α | 109.958 ± 0.001° |
| β | 92.029 ± 0.002° |
| γ | 111.591 ± 0.001° |
| Cell volume | 2689 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0978 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230753.cif |
| 228890 | 2019-11-17 | cif/ Updating files of 7230749, 7230750, 7230751, 7230752, 7230753 Original log message: Adding full bibliography for 7230749--7230753.cif. |
7230753.cif |
| 208013 | 2018-05-29 | cif/ Adding structures of 7230749, 7230750, 7230751, 7230752, 7230753 via cif-deposit CGI script. |
7230753.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.