Information card for entry 2219197
Chemical name |
3-Ethylsulfanyl-5-methyl-1-phenyl-7-pyrrolidin-1-yl-1<i>H</i>- pyrimido[4,5-<i>e</i>][1,3,4]thiadiazine |
Formula |
C18 H21 N5 S2 |
Calculated formula |
C18 H21 N5 S2 |
SMILES |
S(C1=NN(c2nc(nc(c2S1)C)N1CCCC1)c1ccccc1)CC |
Title of publication |
3-Ethylsulfanyl-5-methyl-1-phenyl-7-(pyrrolidin-1-yl)-1<i>H</i>-pyrimido[4,5-<i>e</i>][1,3,4]thiadiazine |
Authors of publication |
Nikpour, M.; Bakavoli, M.; Rahimizadeh, M.; Bigdeli, M. R.; Mirzaei, M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
8 |
Pages of publication |
o1491 |
a |
8.3601 ± 0.0002 Å |
b |
10.3596 ± 0.0003 Å |
c |
20.5754 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1781.98 ± 0.08 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0367 |
Residual factor for significantly intense reflections |
0.0313 |
Weighted residual factors for significantly intense reflections |
0.0727 |
Weighted residual factors for all reflections included in the refinement |
0.0759 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.008 |
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/2219197.html