Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7209840
Preview
| Coordinates | 7209840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 N2 O S2 |
|---|---|
| Calculated formula | C10 H8 N2 O S2 |
| SMILES | n1nsc(SC)c1C(=O)c1ccccc1 |
| Title of publication | Eco-efficient, regioselective and rapid access to 4,5-disubstituted 1,2,3-thiadiazoles via [3 + 2] cycloaddition of α-enolicdithioesters with tosyl azide under solvent-free conditions |
| Authors of publication | Singh, Maya Shankar; Nagaraju, Anugula; Verma, Girijesh Kumar; Shukla, Gaurav; Verma, Rajiv Kumar; Srivastava, Abhijeet; Raghuvanshi, Keshav |
| Journal of publication | Green Chemistry |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 954 |
| a | 7.4617 ± 0.0015 Å |
| b | 7.5189 ± 0.0018 Å |
| c | 9.84 ± 0.002 Å |
| α | 109.76 ± 0.02° |
| β | 90.103 ± 0.017° |
| γ | 90.706 ± 0.018° |
| Cell volume | 519.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
7209840.cif |
| 180429 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98. |
7209840.cif |
| 86188 | 2013-05-09 | cif/ Adding structures of 7209840, 7209841 via cif-deposit CGI script. |
7209840.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.