Information card for entry 2232696
Chemical name |
<i>N</i>-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide monohydrate |
Formula |
C11 H10 Cl2 N2 O3 |
Calculated formula |
C11 H10 Cl2 N2 O3 |
SMILES |
Clc1cccc(Cl)c1NC(=O)c1c(onc1)C.O |
Title of publication |
<i>N</i>-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide monohydrate |
Authors of publication |
Wang, De-Cai; Huang, Liang-Cheng; Liu, Hua-Quan; Peng, Yu-Ran; Song, Jun-Song |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
12 |
Pages of publication |
o3207 |
a |
12.047 ± 0.002 Å |
b |
8.229 ± 0.0016 Å |
c |
13.086 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1297.3 ± 0.4 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.0613 |
Residual factor for significantly intense reflections |
0.0452 |
Weighted residual factors for significantly intense reflections |
0.1083 |
Weighted residual factors for all reflections included in the refinement |
0.1179 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.003 |
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/2232696.html