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Information card for entry 7155275
Preview
| Coordinates | 7155275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 N O2 S2 |
|---|---|
| Calculated formula | C19 H15 N O2 S2 |
| SMILES | S(C(Sc1ccccc1)c1c(N(=O)=O)cccc1)c1ccccc1 |
| Title of publication | Regioselective transition metal- and halogen-free direct dithiolation at C(sp(3))-H of nitrotoluenes with diaryl disulfides. |
| Authors of publication | Kumar, Shailesh; Kadu, Rahul; Kumar, Sangit |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 39 |
| Pages of publication | 9210 - 9214 |
| a | 16.385 ± 0.002 Å |
| b | 13.037 ± 0.002 Å |
| c | 8.2869 ± 0.0014 Å |
| α | 90° |
| β | 103.74 ± 0.006° |
| γ | 90° |
| Cell volume | 1719.5 ± 0.4 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 5 |
| 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0511 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155275.cif |
| 188280 | 2016-11-08 | cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif. |
7155275.cif |
| 187184 | 2016-10-08 | cif/ Updating files of 7155275, 7155276, 7155277 Original log message: Adding full bibliography for 7155275--7155277.cif. |
7155275.cif |
| 186276 | 2016-09-08 | cif/ Adding structures of 7155275, 7155276, 7155277 via cif-deposit CGI script. |
7155275.cif |
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Users of the data should acknowledge the original authors of the
structural data.