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Information card for entry 7209841
Preview
| Coordinates | 7209841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C11H10N2O2S2 |
|---|---|
| Formula | C11 H10 N2 O2 S2 |
| Calculated formula | C11 H10 N2 O2 S2 |
| SMILES | S(c1snnc1C(=O)c1ccc(OC)cc1)C |
| 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 | 8.0015 ± 0.0006 Å |
| b | 8.1903 ± 0.0006 Å |
| c | 9.1812 ± 0.0006 Å |
| α | 85.565 ± 0.005° |
| β | 75.327 ± 0.006° |
| γ | 86.509 ± 0.006° |
| Cell volume | 579.79 ± 0.07 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209841.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. |
7209841.cif |
| 86188 | 2013-05-09 | cif/ Adding structures of 7209840, 7209841 via cif-deposit CGI script. |
7209841.cif |
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Users of the data should acknowledge the original authors of the
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