Information card for entry 1512258
| Formula |
C12 H14 Cl N3 O S |
| Calculated formula |
C12 H14 Cl N3 O S |
| SMILES |
Clc1cc(Nc2snc(n2)CC(O)C)c(cc1)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 |
9.4374 ± 0.0003 Å |
| b |
13.0463 ± 0.0004 Å |
| c |
22.2127 ± 0.0006 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
2734.9 ± 0.14 Å3 |
| Cell temperature |
293 K |
| Ambient diffraction temperature |
293 K |
| Number of distinct elements |
6 |
| 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 |
0.0548 |
| Residual factor for significantly intense reflections |
0.0491 |
| Weighted residual factors for all reflections |
0.066 |
| Weighted residual factors for significantly intense reflections |
0.0531 |
| Weighted residual factors for all reflections included in the refinement |
0.0511 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.0895 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1512258.html
