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Information card for entry 4516486
Preview
| Coordinates | 4516486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-[(E)-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}iminio)methyl] naphthalen-2-olate |
|---|---|
| Formula | C21 H17 N3 O4 S |
| Calculated formula | C21 H17 N3 O4 S |
| SMILES | S(=O)(=O)(Nc1noc(c1)C)c1ccc(/[NH+]=C/c2c([O-])ccc3ccccc23)cc1 |
| Title of publication | Polymorphism in a Sulfamethoxazole Derivative: Coexistence of Five Polymorphs in Methanol at Room Temperature |
| Authors of publication | Tahir, Muhammad Nawaz; Shafiq, Zahid; Shad, Hazoor Ahmad; Zia-ur-Rehman,; Karim, Abdul; Naseer, Muhammad Moazzam |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4750 |
| a | 27.545 ± 0.002 Å |
| b | 12.0217 ± 0.001 Å |
| c | 13.7703 ± 0.001 Å |
| α | 90° |
| β | 118.646 ± 0.004° |
| γ | 90° |
| Cell volume | 4001.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1344 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
4516486.cif |
| 231338 | 2019-11-22 | cif/ Adding structures of 4516486 via cif-deposit CGI script. |
4516486.cif |
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Users of the data should acknowledge the original authors of the
structural data.