Information card for entry 2204705
Chemical name |
6-(2,4-Difluorophenyl)-3-(2-methylphenyl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine |
Formula |
C17 H12 F2 N4 S |
Calculated formula |
C17 H12 F2 N4 S |
SMILES |
S1CC(=Nn2c1nnc2c1cc(ccc1)C)c1c(F)cc(F)cc1 |
Title of publication |
6-(2,4-Difluorophenyl)-3-(3-methylphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
Authors of publication |
Guang-Qi Xiang; Li-Xue Zhang; An-Jiang Zhang; Xiao-Qing Cai; Mao-Lin Hu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
12 |
Pages of publication |
o2249 - o2251 |
a |
15.4067 ± 0.0015 Å |
b |
13.3329 ± 0.0013 Å |
c |
7.7173 ± 0.0007 Å |
α |
90° |
β |
103.117 ± 0.002° |
γ |
90° |
Cell volume |
1543.9 ± 0.3 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0958 |
Residual factor for significantly intense reflections |
0.0795 |
Weighted residual factors for significantly intense reflections |
0.1801 |
Weighted residual factors for all reflections included in the refinement |
0.1949 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.286 |
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/2204705.html