Information card for entry 2226921
Common name |
3-Phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone |
Chemical name |
3-phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate |
Formula |
C20 H16 N6 O3 S |
Calculated formula |
C20 H16 N6 O3 S |
SMILES |
S1c2nnc(n2N=C(C1)C1=N(=NOC1=O)c1ccccc1)COc1ccc(cc1)C |
Title of publication |
3-Phenyl-4-{3-[(<i>p</i>-tolyloxy)methyl]-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-6-yl}sydnone |
Authors of publication |
Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
8 |
Pages of publication |
o2162 - o2163 |
a |
42.0781 ± 0.0012 Å |
b |
8.2304 ± 0.0002 Å |
c |
11.1488 ± 0.0003 Å |
α |
90° |
β |
101.63 ± 0.002° |
γ |
90° |
Cell volume |
3781.78 ± 0.18 Å3 |
Cell temperature |
100 ± 0.1 K |
Ambient diffraction temperature |
100 ± 0.1 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0838 |
Residual factor for significantly intense reflections |
0.0511 |
Weighted residual factors for significantly intense reflections |
0.091 |
Weighted residual factors for all reflections included in the refinement |
0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.028 |
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/2226921.html