Information card for entry 2226849
Chemical name |
4-Amino-2,8-dimethyl-6<i>H</i>-pyrimido[1,2-<i>a</i>][1,3,5]triazin-6-one |
Formula |
C8 H9 N5 O |
Calculated formula |
C8 H9 N5 O |
SMILES |
O=c1n2c(nc(nc2nc(c1)C)C)N |
Title of publication |
4-Amino-2,8-dimethyl-6<i>H</i>-pyrimido[1,2-<i>a</i>][1,3,5]triazin-6-one |
Authors of publication |
Sachdeva, Nikhil; Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Chui, Wai Keung |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
8 |
Pages of publication |
o2050 |
a |
11.1369 ± 0.0019 Å |
b |
18.913 ± 0.003 Å |
c |
4.0311 ± 0.0007 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
849.1 ± 0.2 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.0588 |
Residual factor for significantly intense reflections |
0.0527 |
Weighted residual factors for significantly intense reflections |
0.1137 |
Weighted residual factors for all reflections included in the refinement |
0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.145 |
Diffraction radiation wavelength |
0.71073 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/2226849.html