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Information card for entry 4513272
Preview
| Coordinates | 4513272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfamethizole-vanillic acid cocrystal |
|---|---|
| Chemical name | 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-3-methoxy-4-hydroxy-benzoicacid |
| Formula | C17 H18 N4 O6 S2 |
| Calculated formula | C17 H18 N4 O6 S2 |
| SMILES | S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc(N)cc1.OC(=O)c1ccc(O)c(OC)c1 |
| Title of publication | Novel Synthons in Sulfamethizole Cocrystals: Structure–Property Relations and Solubility |
| Authors of publication | Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3498 |
| a | 8.1263 ± 0.0005 Å |
| b | 19.7763 ± 0.0007 Å |
| c | 12.0584 ± 0.0007 Å |
| α | 90° |
| β | 109.396 ± 0.004° |
| γ | 90° |
| Cell volume | 1827.9 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513272.cif |
| 140063 | 2015-07-05 | cif/ Updating files of 4513267, 4513268, 4513269, 4513270, 4513271, 4513272, 4513273 Original log message: Adding full bibliography for 4513267--4513273.cif. |
4513272.cif |
| 139511 | 2015-06-24 | cif/ Adding structures of 4513272 via cif-deposit CGI script. |
4513272.cif |
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