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Information card for entry 2239752
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| Coordinates | 2239752.cif |
|---|---|
| Structure factors | 2239752.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2-methylphenyl)acetamide |
|---|---|
| Formula | C13 H15 N5 O S |
| Calculated formula | C13 H15 N5 O S |
| SMILES | c1(cc(nc(n1)SCC(=O)Nc1ccccc1C)N)N |
| Title of publication | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2-methylphenyl)acetamide |
| Authors of publication | Subasri, S.; Kumar, Timiri Ajay; Sinha, Barji Nayan; Jayaprakash, Venkatesh; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o850 |
| a | 22.782 ± 0.005 Å |
| b | 7.144 ± 0.005 Å |
| c | 8.857 ± 0.005 Å |
| α | 90° |
| β | 100.189 ± 0.005° |
| γ | 90° |
| Cell volume | 1418.8 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239752.cif 2239752.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239752.cif 2239752.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239752.cif 2239752.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239752.cif 2239752.hkl |
| 120003 | 2014-07-11 | cif/ hkl/ Adding structures of 2239752 via cif-deposit CGI script. |
2239752.cif 2239752.hkl |
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