Information card for entry 7102977
Chemical name |
1-(5,5-Diaalyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin- 2-yl)-3-phenylurea |
Formula |
C17 H18 N4 O3 |
Calculated formula |
C17 H18 N4 O3 |
SMILES |
O=C(Nc1ccccc1)NC1=NC(=O)C(C(=O)N1)(CC=C)CC=C |
Title of publication |
Dimerization of aromatic ureido pyrimidinedione derivatives: observation of an unexpected tautomer in the solid state. |
Authors of publication |
Cui, Lu; Gadde, Suresh; Shukla, Atindra D; Sun, Hao; Mague, Joel T; Kaifer, Angel E |
Journal of publication |
Chemical communications (Cambridge, England) |
Year of publication |
2008 |
Journal issue |
12 |
Pages of publication |
1446 - 1448 |
a |
9.8599 ± 0.0005 Å |
b |
16.4465 ± 0.0008 Å |
c |
10.6945 ± 0.0005 Å |
α |
90° |
β |
108.003 ± 0.001° |
γ |
90° |
Cell volume |
1649.32 ± 0.14 Å3 |
Cell temperature |
102 ± 2 K |
Ambient diffraction temperature |
102 ± 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 |
0.0546 |
Residual factor for significantly intense reflections |
0.0407 |
Weighted residual factors for significantly intense reflections |
0.0968 |
Weighted residual factors for all reflections included in the refinement |
0.1057 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/7102977.html