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Information card for entry 2020561
Preview
| Coordinates | 2020561.cif |
|---|---|
| Structure factors | 2020561.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,4-Diaminopyrimidinium 6-methoxymethyl-2-thiouracilate |
|---|---|
| Formula | C10 H14 N6 O2 S |
| Calculated formula | C10 H14 N6 O2 S |
| SMILES | n1c(cc([O-])[nH]c1=S)COC.[nH+]1c(N)nc(N)cc1 |
| Title of publication | 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| a | 4.6843 ± 0.0004 Å |
| b | 13.9818 ± 0.0019 Å |
| c | 19.5128 ± 0.0019 Å |
| α | 90° |
| β | 91.45 ± 0.008° |
| γ | 90° |
| Cell volume | 1277.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1074 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184562 (current) | 2016-07-21 | cif/ hkl/ Adding structures of 2020556, 2020557, 2020558, 2020559, 2020560, 2020561, 2020562 via cif-deposit CGI script. |
2020561.cif 2020561.hkl |
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Users of the data should acknowledge the original authors of the
structural data.