Information card for entry 2014731
Chemical name |
5-(1-hydroxyethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione |
Formula |
C8 H10 N2 O4 |
Calculated formula |
C8 H10 N2 O4 |
SMILES |
O=C1N(C)C(=O)C(=C(/O)C)/C(=O)N1C |
Title of publication |
5-(1-Hydroxyethylidene)-1,3-dimethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione and four amino derivatives |
Authors of publication |
da Silva, Emerson T.; Ribiero, Rodrigo S.; Lima, Edson L. S.; Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o15 - o20 |
a |
8.6066 ± 0.0005 Å |
b |
9.1751 ± 0.0005 Å |
c |
11.9799 ± 0.0007 Å |
α |
90° |
β |
109.321 ± 0.002° |
γ |
90° |
Cell volume |
892.73 ± 0.09 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1017 |
Residual factor for significantly intense reflections |
0.0635 |
Weighted residual factors for significantly intense reflections |
0.1799 |
Weighted residual factors for all reflections included in the refinement |
0.207 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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