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Information card for entry 1550815
Preview
| Coordinates | 1550815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 N2 O2 S |
|---|---|
| Calculated formula | C30 H30 N2 O2 S |
| SMILES | S(=O)(=O)(N[C@@H](c1ccc(N(C)C)cc1)/C(=C/c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | NHC ligand-enabled Ni-catalyzed reductive coupling of alkynes and imines using isopropanol as a reductant |
| Authors of publication | Yao, Wei-Wei; Li, Ran; Li, Jiang-Fei; Sun, Juan; Ye, Mengchun |
| Journal of publication | Green Chemistry |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 9 |
| Pages of publication | 2240 |
| a | 5.7205 ± 0.0001 Å |
| b | 19.9636 ± 0.0003 Å |
| c | 21.5679 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2463.09 ± 0.07 Å3 |
| Cell temperature | 120.3 ± 0.8 K |
| Ambient diffraction temperature | 120.3 ± 0.8 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550815.cif |
| 224626 | 2019-11-08 | cif/ Updating files of 1550815 Original log message: Adding full bibliography for 1550815.cif. |
1550815.cif |
| 214411 | 2019-03-29 | cif/ Adding structures of 1550815 via cif-deposit CGI script. |
1550815.cif |
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Users of the data should acknowledge the original authors of the
structural data.