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Information card for entry 2242853
Preview
| Coordinates | 2242853.cif |
|---|---|
| Structure factors | 2242853.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate |
|---|---|
| Formula | C21 H22 K N6 O3.5 S3 |
| Calculated formula | C21 H22 K N6 O3.5 S3 |
| Title of publication | Crystal structure of potassium [4-amino-5-(benzo[<i>d</i>]thiazol-2-yl)-6-(methylsulfanyl)pyrimidin-2-yl](phenylsulfonyl)azanide dimethylformamide monosolvate hemihydrate |
| Authors of publication | Azzam, Rasha A.; Elgemeie, Galal H.; Osman, Rokia R.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 367 - 371 |
| a | 11.8407 ± 0.0002 Å |
| b | 12.6001 ± 0.0004 Å |
| c | 18.8671 ± 0.0005 Å |
| α | 90.16 ± 0.002° |
| β | 102.361 ± 0.002° |
| γ | 117.933 ± 0.003° |
| Cell volume | 2411.88 ± 0.13 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213743 (current) | 2019-02-21 | cif/ hkl/ Adding structures of 2242853 via cif-deposit CGI script. |
2242853.cif 2242853.hkl |
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Users of the data should acknowledge the original authors of the
structural data.