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Information card for entry 4034194
Preview
| Coordinates | 4034194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 N2 S |
|---|---|
| Calculated formula | C14 H10 N2 S |
| SMILES | S(c1nc2c(nc1)cccc2)c1ccccc1 |
| Title of publication | Pd/PTABS: Low-Temperature Thioetherification of Chloro(hetero)arenes. |
| Authors of publication | Bandaru, Siva Sankar Murthy; Bhilare, Shatrughn; Cardozo, Jesvita; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Gunturu, Krishna Chaitanya; Kapdi, Anant R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 14 |
| Pages of publication | 8921 - 8940 |
| a | 16.601 ± 0.003 Å |
| b | 12.379 ± 0.003 Å |
| c | 5.5695 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1144.6 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034194.cif |
| 222736 | 2019-11-04 | cif/ Adding structures of 4034194 via cif-deposit CGI script. |
4034194.cif |
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Users of the data should acknowledge the original authors of the
structural data.