Information card for entry 2232199
Chemical name |
(2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone |
Formula |
C12 H9 F2 N3 O |
Calculated formula |
C12 H9 F2 N3 O |
SMILES |
Fc1ccc(c(F)c1)C(=O)C1(CC1)n1ncnc1 |
Title of publication |
(2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone |
Authors of publication |
Wu, Chunli; Lei, Wei; Ma, Huiyan; Qiao, Jiabin; Li, Aixing |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
11 |
Pages of publication |
o2913 |
a |
9.6067 ± 0.0011 Å |
b |
11.484 ± 0.0013 Å |
c |
11.9127 ± 0.0014 Å |
α |
73.652 ± 0.001° |
β |
84.202 ± 0.002° |
γ |
69.26 ± 0.001° |
Cell volume |
1179.4 ± 0.2 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 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 |
0.0654 |
Residual factor for significantly intense reflections |
0.0381 |
Weighted residual factors for significantly intense reflections |
0.091 |
Weighted residual factors for all reflections included in the refinement |
0.1106 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.022 |
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/2232199.html