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Information card for entry 1558332
Preview
| Coordinates | 1558332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 N2 O S2 |
|---|---|
| Calculated formula | C20 H16 N2 O S2 |
| SMILES | s1c(c(nc1c1sc(c(n1=O)C)c1ccccc1)C)c1ccccc1 |
| Title of publication | Transition-Metal-Free ipso-Arylative Condensation |
| Authors of publication | Sinclair, Geoffrey S.; Kukor, Andrew J.; Imperial, Kevin Karl G.; Schipper, Derek J. |
| Journal of publication | Macromolecules |
| Year of publication | 2020 |
| a | 9.7982 ± 0.0002 Å |
| b | 9.859 ± 0.0002 Å |
| c | 11.1142 ± 0.0003 Å |
| α | 115.511 ± 0.001° |
| β | 101.209 ± 0.0016° |
| γ | 106.861 ± 0.0011° |
| Cell volume | 861.61 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0951 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.354 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253220 (current) | 2020-06-18 | cif/ Adding structures of 1558332 via cif-deposit CGI script. |
1558332.cif |
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Users of the data should acknowledge the original authors of the
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