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Information card for entry 2241205
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| Coordinates | 2241205.cif |
|---|---|
| Structure factors | 2241205.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Hydroxy-5-propylbarbituric acid |
|---|---|
| Chemical name | 5-Hydroxy-5-propylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>),5<i>H</i>)-trione |
| Formula | C7 H10 N2 O4 |
| Calculated formula | C7 H10 N2 O4 |
| SMILES | N1C(=O)NC(=O)C(C1=O)(O)CCC |
| Title of publication | Crystal structure of 5-hydroxy-5-propylbarbituric acid |
| Authors of publication | Gelbrich, Thomas; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1311 - 1314 |
| a | 10.7862 ± 0.0008 Å |
| b | 6.7093 ± 0.0005 Å |
| c | 11.7365 ± 0.0006 Å |
| α | 90° |
| β | 98.632 ± 0.006° |
| γ | 90° |
| Cell volume | 839.72 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241205.cif 2241205.hkl |
| 167932 | 2015-10-14 | cif/ hkl/ Adding structures of 2241205 via cif-deposit CGI script. |
2241205.cif 2241205.hkl |
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.