Information card for entry 2210529
Chemical name |
1-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one |
Formula |
C11 H9 F2 N3 O |
Calculated formula |
C11 H9 F2 N3 O |
SMILES |
Fc1ccc(c(F)c1)C(=O)CCn1ncnc1 |
Title of publication |
1-(2,4-Difluorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one |
Authors of publication |
Wang, Chen-Yi; Guo, Ling-Xiang; Chen, Jian-Zhong; Xia, Ping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
10 |
Pages of publication |
o4331 - o4332 |
a |
6.939 ± 0.003 Å |
b |
7.743 ± 0.004 Å |
c |
10.939 ± 0.005 Å |
α |
100.685 ± 0.007° |
β |
90.65 ± 0.008° |
γ |
110.307 ± 0.007° |
Cell volume |
539.8 ± 0.4 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0653 |
Residual factor for significantly intense reflections |
0.0408 |
Weighted residual factors for significantly intense reflections |
0.1052 |
Weighted residual factors for all reflections included in the refinement |
0.1256 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
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/2210529.html