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Information card for entry 2240736
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| Coordinates | 2240736.cif |
|---|---|
| Structure factors | 2240736.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[4-Amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-chloroacetamide |
|---|---|
| Formula | C9 H9 Cl N4 O S |
| Calculated formula | C9 H9 Cl N4 O S |
| SMILES | ClCC(=O)Nc1nc(SC)c(c(N)c1)C#N |
| Title of publication | Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]-2-chloroacetamide |
| Authors of publication | Mohamed, Shaaban K.; Knight, Kyle S.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o169 - o170 |
| a | 5.1654 ± 0.0007 Å |
| b | 20.483 ± 0.003 Å |
| c | 10.9489 ± 0.0014 Å |
| α | 90° |
| β | 103.562 ± 0.005° |
| γ | 90° |
| Cell volume | 1126.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240736.cif 2240736.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240736.cif 2240736.hkl |
| 136898 | 2015-05-18 | cif/ hkl/ Adding structures of 2240736 via cif-deposit CGI script. |
2240736.cif 2240736.hkl |
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Users of the data should acknowledge the original authors of the
structural data.