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Information card for entry 1543260
Preview
| Coordinates | 1543260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O2 S2 |
|---|---|
| Calculated formula | C12 H11 N O2 S2 |
| SMILES | s1c(SCC)cc(c2cc3c(OCO3)cc2)n1 |
| Title of publication | Metal- and Catalyst-Free, Formal [4 + 1] Annulation via Tandem C═O/C═S Functionalization: One-Pot Access to 3,5-Disubstituted/Annulated Isothiazoles. |
| Authors of publication | Shukla, Gaurav; Srivastava, Abhijeet; Singh, Maya Shankar |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 2451 - 2454 |
| a | 6.6545 ± 0.0009 Å |
| b | 7.7124 ± 0.001 Å |
| c | 12.1476 ± 0.0016 Å |
| α | 87.201 ± 0.003° |
| β | 88.293 ± 0.003° |
| γ | 71.09 ± 0.003° |
| Cell volume | 589.03 ± 0.14 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543260.cif |
| 184953 | 2016-08-05 | cif/ Updating files of 1543260 Original log message: Adding full bibliography for 1543260.cif. |
1543260.cif |
| 182673 | 2016-05-06 | cif/ Adding structures of 1543260 via cif-deposit CGI script. |
1543260.cif |
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Users of the data should acknowledge the original authors of the
structural data.