Information card for entry 2200006
Chemical name |
(Z)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1H-1,2,4-triazol-1-yl)prop- 2-en-1-one |
Formula |
C16 H10 Cl2 N4 O |
Calculated formula |
C16 H10 Cl2 N4 O |
SMILES |
Clc1cccc(Cl)c1/C=C(\n1ncnc1)C(=O)c1cnccc1 |
Title of publication |
(<i>Z</i>)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one |
Authors of publication |
Liu, Jian-Bing; Dai, Hong; Tao, Wei-Feng; Jin, Zhong; Fang, Jian-Xin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
11 |
Pages of publication |
o3599 - o3601 |
a |
8.0749 ± 0.0014 Å |
b |
19.795 ± 0.003 Å |
c |
10.1321 ± 0.0017 Å |
α |
90° |
β |
98.28 ± 0.002° |
γ |
90° |
Cell volume |
1602.7 ± 0.5 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0407 |
Residual factor for significantly intense reflections |
0.0314 |
Weighted residual factors for significantly intense reflections |
0.0828 |
Weighted residual factors for all reflections included in the refinement |
0.0868 |
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/2200006.html