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Information card for entry 7215975
Preview
| Coordinates | 7215975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Succinylsulfathiazole mono hydrate |
|---|---|
| Formula | C13 H15 N3 O6 S2 |
| Calculated formula | C13 H15 N3 O6 S2 |
| SMILES | C(=O)(CCC(=O)Nc1ccc(cc1)S(=O)(=O)N=C1NC=CS1)O.O |
| Title of publication | Tautomeric preference in polymorphs and pseudopolymorphs of succinylsulfathiazole: fast evaporation screening and thermal studies |
| Authors of publication | Bag, Partha Pratim; Kothur, Raghuram Reddy; Malla Reddy, C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 4706 |
| a | 16.19 ± 0.006 Å |
| b | 5.146 ± 0.0014 Å |
| c | 19.449 ± 0.007 Å |
| α | 90° |
| β | 94.028 ± 0.017° |
| γ | 90° |
| Cell volume | 1616.4 ± 0.9 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215975.cif |
| 180490 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59. |
7215975.cif |
| 113868 | 2014-05-16 | cif/ Adding structures of 7215973, 7215974, 7215975, 7215976, 7215977 via cif-deposit CGI script. |
7215975.cif |
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Users of the data should acknowledge the original authors of the
structural data.