Information card for entry 2208883
Chemical name |
5-(4-Fluorobenzylamino)-3,6-diphenyl-2-thioxo-2,3-dihydro-1,3- thiazolo[4,5-d]pyrimidin-7(6H)-one |
Formula |
C24 H17 F N4 O S2 |
Calculated formula |
C24 H17 F N4 O S2 |
SMILES |
c1ccccc1n1c(=O)c2c(nc1NCc1ccc(cc1)F)N(C(=S)S2)c1ccccc1 |
Title of publication |
5-(4-Fluorobenzylamino)-3,6-diphenyl-2-thioxo-2,3-dihydro-1,3-thiazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one |
Authors of publication |
Zhang, Qian |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
5 |
Pages of publication |
o2062 - o2063 |
a |
10.4507 ± 0.0014 Å |
b |
9.2317 ± 0.0012 Å |
c |
11.9817 ± 0.0016 Å |
α |
90° |
β |
104.691 ± 0.002° |
γ |
90° |
Cell volume |
1118.2 ± 0.3 Å3 |
Cell temperature |
292 ± 2 K |
Ambient diffraction temperature |
292 ± 2 K |
Number of distinct elements |
6 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.065 |
Residual factor for significantly intense reflections |
0.0526 |
Weighted residual factors for significantly intense reflections |
0.1482 |
Weighted residual factors for all reflections included in the refinement |
0.1763 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.083 |
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/2208883.html