Information card for entry 2234326
Chemical name |
(<i>Z</i>)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1<i>H</i>-1,2,4- triazol-1-yl)prop-2-en-1-one |
Formula |
C17 H10 F3 N3 O |
Calculated formula |
C17 H10 F3 N3 O |
SMILES |
Fc1cc(F)c(cc1)C(=O)/C(=C/c1ccc(F)cc1)n1ncnc1 |
Title of publication |
(<i>Z</i>)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one |
Authors of publication |
Yin, Ben-Tao; Lv, Jing-Song; Wang, Yan; Zhou, Cheng-He |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
4 |
Pages of publication |
o1197 |
a |
11.735 ± 0.006 Å |
b |
7.698 ± 0.004 Å |
c |
17.065 ± 0.007 Å |
α |
90° |
β |
110.45 ± 0.03° |
γ |
90° |
Cell volume |
1444.4 ± 1.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0601 |
Residual factor for significantly intense reflections |
0.0417 |
Weighted residual factors for significantly intense reflections |
0.0895 |
Weighted residual factors for all reflections included in the refinement |
0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.005 |
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/2234326.html