Information card for entry 2219987
Chemical name |
1-(4-Methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one |
Formula |
C10 H11 N3 O2 |
Calculated formula |
C10 H11 N3 O2 |
SMILES |
O=c1[nH]c(nn1c1ccc(OC)cc1)C |
Title of publication |
1-(4-Methoxyphenyl)-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
Authors of publication |
Liu, Bing; Xu, Weiren; Zhao, Guilong; Wang, Runling; Tang, Lida |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
11 |
Pages of publication |
o2099 |
a |
13.244 ± 0.003 Å |
b |
8.4865 ± 0.0017 Å |
c |
17.518 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1968.9 ± 0.7 Å3 |
Cell temperature |
113 ± 2 K |
Ambient diffraction temperature |
113 ± 2 K |
Number of distinct elements |
4 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0519 |
Residual factor for significantly intense reflections |
0.0447 |
Weighted residual factors for significantly intense reflections |
0.1098 |
Weighted residual factors for all reflections included in the refinement |
0.1154 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.093 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2219987.html