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Information card for entry 2241206
Preview
| Coordinates | 2241206.cif |
|---|---|
| Structure factors | 2241206.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate |
|---|---|
| Formula | C15 H17 Br N6 O4 S2 |
| Calculated formula | C15 H17 Br N6 O4 S2 |
| SMILES | S(c1nc(n(NS(=O)(=O)c2ccc(Br)cc2)c(=O)c1C#N)N)C.N(C=O)(C)C |
| Title of publication | Crystal structure of <i>N</i>-(2-amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate |
| Authors of publication | Elgemeie, Galal H.; Mohamed, Reham A.; Hussein, Hoda A.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1322 - 1324 |
| a | 9.1107 ± 0.0004 Å |
| b | 9.9911 ± 0.0004 Å |
| c | 11.6498 ± 0.0006 Å |
| α | 96.482 ± 0.004° |
| β | 107.802 ± 0.004° |
| γ | 99.322 ± 0.004° |
| Cell volume | 981.33 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241206.cif 2241206.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241206.cif 2241206.hkl |
| 167933 | 2015-10-14 | cif/ hkl/ Adding structures of 2241206 via cif-deposit CGI script. |
2241206.cif 2241206.hkl |
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