Information card for entry 2239946
Chemical name |
4-(2,2-Dimethylpropanamido)pyridin-3-yl <i>N</i>,<i>N</i>-diisopropyldithiocarbamate |
Formula |
C17 H27 N3 O S2 |
Calculated formula |
C17 H27 N3 O S2 |
SMILES |
c1(c(ccnc1)NC(=O)C(C)(C)C)SC(=S)N(C(C)C)C(C)C |
Title of publication |
Crystal structure of 4-(2,2-dimethylpropanamido)pyridin-3-yl <i>N</i>,<i>N</i>-diisopropyldithiocarbamate |
Authors of publication |
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Baashen, Mohammed; Kariuki, Benson M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
9 |
Pages of publication |
o1069 - o1070 |
a |
7.9776 ± 0.0007 Å |
b |
9.5412 ± 0.0009 Å |
c |
13.0541 ± 0.0014 Å |
α |
83.099 ± 0.008° |
β |
83.227 ± 0.008° |
γ |
84.608 ± 0.007° |
Cell volume |
976.33 ± 0.17 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 |
0.0659 |
Residual factor for significantly intense reflections |
0.0614 |
Weighted residual factors for significantly intense reflections |
0.2067 |
Weighted residual factors for all reflections included in the refinement |
0.2108 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.159 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2239946.html