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Information card for entry 2241199
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| Coordinates | 2241199.cif |
|---|---|
| Structure factors | 2241199.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-{[(thiophen-2-yl)methylidene]amino}-1,6-dihydropyrimidine-5-carbonitrile |
|---|---|
| Formula | C11 H9 N5 O S2 |
| Calculated formula | C11 H9 N5 O S2 |
| SMILES | S(c1nc(n(c(=O)c1C#N)/N=C/c1sccc1)N)C |
| Title of publication | Crystal structure of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-{[(thiophen-2-yl)methylidene]amino}-1,6-dihydropyrimidine-5-carbonitrile |
| Authors of publication | Elgemeie, Galal H.; Salah, Ali M.; Mohamed, Reham A.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1319 - 1321 |
| a | 11.465 ± 0.0004 Å |
| b | 14.7715 ± 0.0004 Å |
| c | 7.5924 ± 0.0003 Å |
| α | 90° |
| β | 96.397 ± 0.003° |
| γ | 90° |
| Cell volume | 1277.81 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241199.cif 2241199.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. |
2241199.cif 2241199.hkl |
| 167926 | 2015-10-14 | cif/ hkl/ Adding structures of 2241199 via cif-deposit CGI script. |
2241199.cif 2241199.hkl |
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Users of the data should acknowledge the original authors of the
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