Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512257
Preview
| Coordinates | 1512257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 Cl N3 O S |
|---|---|
| Calculated formula | C11 H12 Cl N3 O S |
| SMILES | Clc1cc(Nc2snc(n2)CC(O)C)ccc1 |
| 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 | 12.606 ± 0.008 Å |
| b | 12.807 ± 0.008 Å |
| c | 7.633 ± 0.007 Å |
| α | 90° |
| β | 90.59 ± 0.003° |
| γ | 90° |
| Cell volume | 1232.2 ± 1.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1221 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512257.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1512257.cif |
| 89039 | 2013-10-09 | cif/ Adding structures of 1512257 via cif-deposit CGI script. |
1512257.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.