Information card for entry 2204306
Chemical name |
4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione |
Formula |
C15 H13 N3 O S |
Calculated formula |
C15 H13 N3 O S |
SMILES |
S=C1N(C(=NN1)c1c(O)cccc1)Cc1ccccc1 |
Title of publication |
4-Benzyl-3-(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication |
Dege, Necmi; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Cavit, Kazaz; Dinçer, Muharrem; Büyükgüngör, Orhan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
10 |
Pages of publication |
o1883 - o1885 |
a |
5.7387 ± 0.0005 Å |
b |
23.842 ± 0.003 Å |
c |
10.3045 ± 0.0009 Å |
α |
90° |
β |
104.655 ± 0.007° |
γ |
90° |
Cell volume |
1364 ± 0.2 Å3 |
Cell temperature |
296 K |
Ambient diffraction temperature |
296 K |
Number of distinct elements |
5 |
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 |
0.0667 |
Residual factor for significantly intense reflections |
0.0435 |
Weighted residual factors for significantly intense reflections |
0.1014 |
Weighted residual factors for all reflections included in the refinement |
0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.87 |
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/2204306.html