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Information card for entry 2019372
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Coordinates | 2019372.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5-Propyl-2-thiouracil |
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Formula | C7 H10 N2 O S |
Calculated formula | C7 H10 N2 O S |
SMILES | N1C(=S)NC(=O)C(=C1)CCC |
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 | 8.6637 ± 0.001 Å |
b | 10.3098 ± 0.0013 Å |
c | 10.7255 ± 0.0013 Å |
α | 76.253 ± 0.01° |
β | 71.401 ± 0.009° |
γ | 70.983 ± 0.009° |
Cell volume | 848.81 ± 0.19 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 | 0.0507 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.1002 |
Weighted residual factors for all reflections included in the refinement | 0.1048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
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/2019372.html
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