Information card for entry 2228474
Chemical name |
4-Allyl-3-(2-methyl-4-quinolyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Formula |
C15 H14 N4 S |
Calculated formula |
C15 H14 N4 S |
SMILES |
n1c(C)cc(c2ccccc12)C1N(C(=S)NN=1)CC=C |
Title of publication |
4-Allyl-3-(2-methyl-4-quinolyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication |
Kashaev, Artyom G.; Zimichev, Anatoliy V.; Rybakov, Victor B.; Klimochkin, Yurij N.; Zemtsova, Margarita N. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
12 |
Pages of publication |
o3090 |
a |
7.8184 ± 0.0008 Å |
b |
11.5159 ± 0.0013 Å |
c |
15.7723 ± 0.0014 Å |
α |
90° |
β |
96.034 ± 0.009° |
γ |
90° |
Cell volume |
1412.2 ± 0.3 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 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 |
0.0647 |
Residual factor for significantly intense reflections |
0.0609 |
Weighted residual factors for significantly intense reflections |
0.1672 |
Weighted residual factors for all reflections included in the refinement |
0.1712 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.085 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2228474.html