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Information card for entry 2019876
Preview
| Coordinates | 2019876.cif |
|---|---|
| Structure factors | 2019876.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Methyl-2-thiouracil–2,4-diaminopyrimidine–1-methylpyrrolidin-2-one (1/1/2) |
|---|---|
| Formula | C19 H30 N8 O3 S |
| Calculated formula | C19 H30 N8 O3 S |
| SMILES | N1C(=S)NC(=O)C=C1C.n1c(N)nc(N)cc1.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1 |
| Title of publication | Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor–donor–acceptor/donor–acceptor–donor synthon |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 13.9475 ± 0.0005 Å |
| b | 8.1618 ± 0.0003 Å |
| c | 40.9157 ± 0.0014 Å |
| α | 90° |
| β | 98.148 ± 0.003° |
| γ | 90° |
| Cell volume | 4610.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019876.cif 2019876.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019876.cif 2019876.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019876.cif 2019876.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019876.cif 2019876.hkl |
| 132168 | 2015-02-21 | cif/ hkl/ Adding structures of 2019876, 2019877, 2019878, 2019879, 2019880, 2019881, 2019882 via cif-deposit CGI script. |
2019876.cif 2019876.hkl |
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Users of the data should acknowledge the original authors of the
structural data.