Information card for entry 1512255
| Formula |
C12 H14 Cl N3 O S |
| Calculated formula |
C12 H14 Cl N3 O S |
| SMILES |
s1nc(nc1Nc1cc(Cl)c(cc1)C)CC(O)C |
| Title of publication |
Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices. |
| Authors of publication |
Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L. |
| Journal of publication |
The journal of physical chemistry. B |
| Year of publication |
2013 |
| Journal volume |
117 |
| Journal issue |
36 |
| Pages of publication |
10414 - 10429 |
| a |
7.515 ± 0.003 Å |
| b |
12.07 ± 0.005 Å |
| c |
15.831 ± 0.007 Å |
| α |
70.379 ± 0.007° |
| β |
78.224 ± 0.007° |
| γ |
74.463 ± 0.007° |
| Cell volume |
1292.8 ± 0.9 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 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 |
0.0816 |
| Residual factor for significantly intense reflections |
0.0521 |
| Weighted residual factors for significantly intense reflections |
0.1277 |
| Weighted residual factors for all reflections included in the refinement |
0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.035 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1512255.html
