Information card for entry 2219301
Common name |
3-Ethyl-6-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4- triazolo[3,4-b][1,3,4]thiadiazole |
Formula |
C17 H22 N4 S |
Calculated formula |
C17 H22 N4 S |
SMILES |
s1c2nnc(n2nc1C(c1ccc(cc1)CC(C)C)C)CC |
Title of publication |
3-Ethyl-6-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
Authors of publication |
Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Patil, P. S.; Kalluraya, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
9 |
Pages of publication |
o1838 - o1839 |
a |
11.4341 ± 0.0005 Å |
b |
9.1939 ± 0.0004 Å |
c |
30.987 ± 0.0013 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3257.5 ± 0.2 Å3 |
Cell temperature |
100 ± 0.1 K |
Ambient diffraction temperature |
100 ± 0.1 K |
Number of distinct elements |
4 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0852 |
Residual factor for significantly intense reflections |
0.055 |
Weighted residual factors for significantly intense reflections |
0.123 |
Weighted residual factors for all reflections included in the refinement |
0.1349 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
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/2219301.html