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Information card for entry 2311512
Preview
| Coordinates | 2311512.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[6-Amino-5-(benzo[<i>d</i>]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate |
|---|---|
| Formula | C24 H24 N6 O4 S3 |
| Calculated formula | C24 H24 N6 O4 S3 |
| SMILES | s1c(nc2ccccc12)c1c(c(c(=O)n(c1N)NS(=O)(=O)c1ccc(cc1)C)C#N)SC.CN(C)C=O |
| Title of publication | Crystal structure of <i>N</i>-[6-amino-5-(benzo[<i>d</i>]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide di-methyl-formamide monosolvate. |
| Authors of publication | Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1820 - 1822 |
| a | 9.9916 ± 0.0005 Å |
| b | 11.7805 ± 0.0006 Å |
| c | 11.9776 ± 0.0006 Å |
| α | 88.809 ± 0.004° |
| β | 79.159 ± 0.004° |
| γ | 67.245 ± 0.005° |
| Cell volume | 1274.8 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311512.cif |
| 245947 | 2019-12-25 | cif/ Adding structures of 2311512 via cif-deposit CGI script. |
2311512.cif |
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Users of the data should acknowledge the original authors of the
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