Information card for entry 2217703
Chemical name |
3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-\ ylsulfanyl]butan-2-one |
Formula |
C11 H15 N5 O S2 |
Calculated formula |
C11 H15 N5 O S2 |
SMILES |
n1nc(sc1Cn1ncnc1)SCC(=O)C(C)(C)C |
Title of publication |
3,3-Dimethyl-1-[5-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-ylsulfanyl]butan-2-one |
Authors of publication |
Qing-Li Wei; Fu-Jin He; Fang Li; Sai Bi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
2 |
Pages of publication |
o412 - o412 |
a |
8.9723 ± 0.0008 Å |
b |
10.1103 ± 0.0008 Å |
c |
10.1734 ± 0.0008 Å |
α |
60.728 ± 0.001° |
β |
80.34 ± 0.001° |
γ |
65.416 ± 0.001° |
Cell volume |
731.3 ± 0.1 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.055 |
Residual factor for significantly intense reflections |
0.05 |
Weighted residual factors for significantly intense reflections |
0.138 |
Weighted residual factors for all reflections included in the refinement |
0.143 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2217703.html