Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019379
Preview
Coordinates | 2019379.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5,6-Dimethyl-2-thiouracil‒dimethyl sulfoxide (2/1) |
---|---|
Formula | C7 H11 N2 O1.5 S1.5 |
Calculated formula | C7 H11 N2 O1.5 S1.5 |
SMILES | N1C(=S)NC(=O)C(C)=C1C.CS(=O)C |
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 | 8.1597 ± 0.0014 Å |
b | 22.612 ± 0.003 Å |
c | 10.5576 ± 0.0017 Å |
α | 90° |
β | 105.459 ± 0.013° |
γ | 90° |
Cell volume | 1877.5 ± 0.5 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0903 |
Residual factor for significantly intense reflections | 0.0705 |
Weighted residual factors for significantly intense reflections | 0.1709 |
Weighted residual factors for all reflections included in the refinement | 0.1797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2019379.cif |
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. |
2019379.cif |
104729 | 2014-03-11 | cif/ hkl/ Adding structures of 2019372, 2019373, 2019374, 2019375, 2019376, 2019377, 2019378, 2019379 via cif-deposit CGI script. |
2019379.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.