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Information card for entry 4126235
Preview
| Coordinates | 4126235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 N O S |
|---|---|
| Calculated formula | C14 H9 N O S |
| SMILES | C1(=O)c2cc3c(c4cccc(c24)N1C)scc3 |
| Title of publication | Domino Direct Arylation and Cross-Aldol for Rapid Construction of Extended Polycyclic π-Scaffolds. |
| Authors of publication | Nitti, Andrea; Bianchi, Gabriele; Po, Riccardo; Swager, Timothy M.; Pasini, Dario |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 15.238 ± 0.006 Å |
| b | 3.9998 ± 0.0007 Å |
| c | 18.359 ± 0.006 Å |
| α | 90° |
| β | 106.14 ± 0.03° |
| γ | 90° |
| Cell volume | 1074.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1537 |
| Residual factor for significantly intense reflections | 0.0959 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.2072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126235.cif |
| 198046 | 2017-06-22 | cif/ Adding structures of 4126235 via cif-deposit CGI script. |
4126235.cif |
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Users of the data should acknowledge the original authors of the
structural data.