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Information card for entry 2241721
Preview
| Coordinates | 2241721.cif |
|---|---|
| Structure factors | 2241721.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one |
|---|---|
| Formula | C15 H12 N4 O4 |
| Calculated formula | C15 H12 N4 O4 |
| SMILES | [nH]1c(nc(c(c1=O)Oc1c(cccc1)OC)O)c1ncccn1 |
| Title of publication | Crystal structure of 6-hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one |
| Authors of publication | Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 969 - 971 |
| a | 12.1863 ± 0.0009 Å |
| b | 10.7079 ± 0.0008 Å |
| c | 11.1726 ± 0.0008 Å |
| α | 90° |
| β | 105.412 ± 0.008° |
| γ | 90° |
| Cell volume | 1405.48 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 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. |
2241721.cif 2241721.hkl |
| 183678 | 2016-06-18 | cif/ hkl/ Adding structures of 2241721 via cif-deposit CGI script. |
2241721.cif 2241721.hkl |
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Users of the data should acknowledge the original authors of the
structural data.