Information card for entry 2229725
Chemical name |
Ethyl 4-benzamido-5-phenyl-4<i>H</i>-1,2,4-triazole-3-carboxylate monohydrate |
Formula |
C18 H18 N4 O4 |
Calculated formula |
C18 H18 N4 O4 |
SMILES |
n1nc(n(NC(=O)c2ccccc2)c1C(=O)OCC)c1ccccc1.O |
Title of publication |
Ethyl 4-benzamido-5-phenyl-4<i>H</i>-1,2,4-triazole-3-carboxylate monohydrate |
Authors of publication |
Wang, Li; Liu, Xue-Ying; Wang, Ping-An; Liu, Peng; Zhang, Sheng-Yong |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o949 |
a |
7.932 ± 0.004 Å |
b |
8.804 ± 0.004 Å |
c |
13.316 ± 0.006 Å |
α |
92.601 ± 0.007° |
β |
100.448 ± 0.007° |
γ |
91.378 ± 0.007° |
Cell volume |
913 ± 0.7 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0957 |
Residual factor for significantly intense reflections |
0.0617 |
Weighted residual factors for significantly intense reflections |
0.1728 |
Weighted residual factors for all reflections included in the refinement |
0.2095 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.015 |
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/2229725.html