Information card for entry 2220057
Chemical name |
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3- triazole-4-carboxylate |
Formula |
C10 H11 Cl N4 O2 S |
Calculated formula |
C10 H11 Cl N4 O2 S |
SMILES |
Clc1sc(cn1)Cn1nnc(c1C)C(=O)OCC |
Title of publication |
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate |
Authors of publication |
Chen, Xiao-Bao; Sun, Feng-Mei; Xu, Jing; Ma, Zuan; Zheng, Ai-Hua |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
12 |
Pages of publication |
o2402 - o2403 |
a |
7.9692 ± 0.0014 Å |
b |
9.1656 ± 0.0016 Å |
c |
10.443 ± 0.0018 Å |
α |
65.892 ± 0.002° |
β |
67.938 ± 0.002° |
γ |
80.641 ± 0.002° |
Cell volume |
645.2 ± 0.2 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0474 |
Residual factor for significantly intense reflections |
0.0408 |
Weighted residual factors for significantly intense reflections |
0.1099 |
Weighted residual factors for all reflections included in the refinement |
0.1178 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2220057.html