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Information card for entry 1569763
Preview
| Coordinates | 1569763.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,3-bis(2-hydroxyethyl)-6-methylpyrimidine-2,4(1H,3H)-dione |
|---|---|
| Formula | C9 H14 N2 O4 |
| Calculated formula | C9 H14 N2 O4 |
| SMILES | OCCN1C(=O)N(C(=O)C=C1C)CCO |
| Title of publication | Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil |
| Authors of publication | Saifina, Alina F.; Kartashov, Sergey V.; Saifina, Liliya F.; Fayzullin, Robert R. |
| Journal of publication | IUCrJ |
| Year of publication | 2023 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 584 - 602 |
| a | 7.884 ± 0.0003 Å |
| b | 7.2121 ± 0.0003 Å |
| c | 16.7362 ± 0.0006 Å |
| α | 90° |
| β | 94.4437 ± 0.0003° |
| γ | 90° |
| Cell volume | 948.76 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0182 |
| Residual factor for significantly intense reflections | 0.0182 |
| Weighted residual factors for significantly intense reflections | 0.0286 |
| Weighted residual factors for all reflections included in the refinement | 0.0286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285967 (current) | 2023-09-02 | cif/ Adding structures of 1569763 via cif-deposit CGI script. |
1569763.cif |
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Users of the data should acknowledge the original authors of the
structural data.