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Information card for entry 2019377
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Coordinates | 2019377.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5,6-Dimethyl-2-thiouracil‒dimethylformamide (2/1) |
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Formula | C15 H23 N5 O3 S2 |
Calculated formula | C15 H23 N5 O3 S2 |
SMILES | N1C(=S)NC(=O)C(C)=C1C.N1C(=S)NC(=O)C(C)=C1C.C(=O)N(C)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 | 8.5895 ± 0.0013 Å |
b | 8.6241 ± 0.0014 Å |
c | 15.35 ± 0.002 Å |
α | 100.404 ± 0.013° |
β | 95.341 ± 0.012° |
γ | 119.496 ± 0.011° |
Cell volume | 951.2 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0519 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1119 |
Weighted residual factors for all reflections included in the refinement | 0.1193 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019377.html
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Users of the data should acknowledge the original authors of the
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