Information card for entry 2014733
Chemical name |
5-[1-(2,2-dimethoxyethylamino)ethylidene]-1,3-dimethylpyrimidine- 2,4,6(1H,3H,5H)-trione |
Formula |
C12 H19 N3 O5 |
Calculated formula |
C12 H19 N3 O5 |
SMILES |
O=C1N(C)C(=O)C(C(=O)N1C)=C(NCC(OC)OC)C |
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 |
18.4577 ± 0.0004 Å |
b |
18.4577 ± 0.0004 Å |
c |
19.7736 ± 0.0004 Å |
α |
90° |
β |
90° |
γ |
120° |
Cell volume |
5834.1 ± 0.2 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
Space group number |
148 |
Hermann-Mauguin space group symbol |
R -3 :H |
Hall space group symbol |
-R 3 |
Residual factor for all reflections |
0.0583 |
Residual factor for significantly intense reflections |
0.042 |
Weighted residual factors for significantly intense reflections |
0.1076 |
Weighted residual factors for all reflections included in the refinement |
0.115 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.109 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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