Information card for entry 2213247
Chemical name |
7-Amino-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-1,2,3,4- tetrahydropyrido[2,3-<i>d</i>]pyrimidine-6-carbonitrile |
Formula |
C16 H12 N6 O4 |
Calculated formula |
C16 H12 N6 O4 |
SMILES |
O=C1N(C(=O)N(c2nc(N)c(c(c12)c1ccc(N(=O)=O)cc1)C#N)C)C |
Title of publication |
7-Amino-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-<i>d</i>]pyrimidine-6-carbonitrile |
Authors of publication |
Jie-Xing Zhou; Li-Hui Niu; Xiao-Yue Li; Da-Qing Shi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
5 |
Pages of publication |
o2667 - o2667 |
a |
9.6209 ± 0.0009 Å |
b |
11.7064 ± 0.0012 Å |
c |
14.5493 ± 0.0016 Å |
α |
90° |
β |
106.939 ± 0.003° |
γ |
90° |
Cell volume |
1567.5 ± 0.3 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 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 |
0.0516 |
Residual factor for significantly intense reflections |
0.0458 |
Weighted residual factors for significantly intense reflections |
0.1177 |
Weighted residual factors for all reflections included in the refinement |
0.1217 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.107 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2213247.html