Information card for entry 2230961
Chemical name |
7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)- 4<i>H</i>-thiochromen-4-one |
Formula |
C14 H10 F N3 O S2 |
Calculated formula |
C14 H10 F N3 O S2 |
SMILES |
s1c2cc(F)ccc2c(=O)c(n2ncnc2)c1SCC=C |
Title of publication |
7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one |
Authors of publication |
Liu, Dong-liang; Xiao, Tao; Li, Yang; Yu, Guang-yan; Li, Chen |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
7 |
Pages of publication |
o1777 |
a |
8.173 ± 0.0016 Å |
b |
11.646 ± 0.002 Å |
c |
15.124 ± 0.003 Å |
α |
82.43 ± 0.03° |
β |
83.98 ± 0.03° |
γ |
80.14 ± 0.03° |
Cell volume |
1400.9 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1174 |
Residual factor for significantly intense reflections |
0.0685 |
Weighted residual factors for significantly intense reflections |
0.1542 |
Weighted residual factors for all reflections included in the refinement |
0.1756 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.008 |
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/2230961.html