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Information card for entry 2019376
Preview
| Coordinates | 2019376.cif |
|---|---|
| Structure factors | 2019376.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,6-Dimethyl-2-thiouracil‒1-methylpyrrolidin-2-one (1/1) |
|---|---|
| Formula | C11 H17 N3 O2 S |
| Calculated formula | C11 H17 N3 O2 S |
| SMILES | N1C(=S)NC(=O)C(C)=C1C.N1(C)C(=O)CCC1 |
| Title of publication | N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 241 - 249 |
| a | 15.2437 ± 0.0006 Å |
| b | 6.8275 ± 0.0017 Å |
| c | 23.555 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2451.5 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181863 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/93. |
2019376.cif 2019376.hkl |
| 180861 | 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 2/01/93. |
2019376.cif 2019376.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. |
2019376.cif 2019376.hkl |
| 104729 | 2014-03-11 | cif/ hkl/ Adding structures of 2019372, 2019373, 2019374, 2019375, 2019376, 2019377, 2019378, 2019379 via cif-deposit CGI script. |
2019376.cif 2019376.hkl |
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Users of the data should acknowledge the original authors of the
structural data.