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Information card for entry 7229764
Preview
| Coordinates | 7229764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 N2 O2 S |
|---|---|
| Calculated formula | C22 H20 N2 O2 S |
| SMILES | S(=O)(=O)(/N=C1/N(Cc2ccccc2C1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | A new and facile approach to 1,2-dihydroisoquinolin-3(4H)-imines by the Cu(i)-catalyzed reaction of 2-ethynylbenzyl methanesulfonates, sulfonyl azides and amines |
| Authors of publication | Huang, Ying; Yi, Weiyin; Sun, Qihui; Zhang, Lirong; Yi, Fengping |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 74 |
| a | 9.7907 ± 0.0003 Å |
| b | 10.0612 ± 0.0003 Å |
| c | 10.7006 ± 0.0003 Å |
| α | 87.711 ± 0.001° |
| β | 85.038 ± 0.001° |
| γ | 61.834 ± 0.001° |
| Cell volume | 925.77 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0308 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229764.cif |
| 204391 | 2017-12-20 | cif/ Adding structures of 7229764 via cif-deposit CGI script. |
7229764.cif |
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Users of the data should acknowledge the original authors of the
structural data.