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Information card for entry 2241544
Preview
| Coordinates | 2241544.cif |
|---|---|
| Structure factors | 2241544.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(3-Methoxyphenyl)-2-[(9<i>H</i>-purin-6-yl)sulfanyl]ethan-1-one |
|---|---|
| Formula | C14 H12 N4 O2 S |
| Calculated formula | C14 H12 N4 O2 S |
| SMILES | S(c1ncnc2[nH]cnc12)CC(=O)c1cc(OC)ccc1 |
| Title of publication | Crystal structures of five 6-mercaptopurine derivatives |
| Authors of publication | Gomes, Lígia R.; Low, John Nicolson; Magalhães e Silva, Diogo; Cagide, Fernando; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 307 - 313 |
| a | 7.6683 ± 0.0005 Å |
| b | 21.8004 ± 0.0015 Å |
| c | 8.4131 ± 0.0005 Å |
| α | 90° |
| β | 107.507 ± 0.002° |
| γ | 90° |
| Cell volume | 1341.29 ± 0.15 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71075 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. |
2241544.cif 2241544.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241544.cif 2241544.hkl |
| 176358 | 2016-02-11 | cif/ hkl/ Adding structures of 2241540, 2241541, 2241542, 2241543, 2241544 via cif-deposit CGI script. |
2241544.cif 2241544.hkl |
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Users of the data should acknowledge the original authors of the
structural data.