Information card for entry 2232545
Chemical name |
<i>N</i>-(4,6-Dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine |
Formula |
C13 H12 N4 S |
Calculated formula |
C13 H12 N4 S |
SMILES |
s1c2ccccc2nc1Nc1nc(C)cc(n1)C |
Title of publication |
<i>N</i>-(4,6-Dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine |
Authors of publication |
Mohamed, Shaaban K.; Horton, Peter N.; El-Remaily, Mahmoud A. A.; Abdel-Ghany, Hussam; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
11 |
Pages of publication |
o3131 |
a |
6.7608 ± 0.0002 Å |
b |
8.5154 ± 0.0002 Å |
c |
20.6503 ± 0.0009 Å |
α |
90° |
β |
97.237 ± 0.002° |
γ |
90° |
Cell volume |
1179.39 ± 0.07 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 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 |
0.0661 |
Residual factor for significantly intense reflections |
0.0476 |
Weighted residual factors for significantly intense reflections |
0.1137 |
Weighted residual factors for all reflections included in the refinement |
0.126 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.016 |
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/2232545.html