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Information card for entry 4087490
Preview
| Coordinates | 4087490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H33 N O |
|---|---|
| Calculated formula | C32 H33 N O |
| SMILES | N(=C(C(c1ccccc1)(c1ccccc1)O)\c1ccccc1)\c1c(cccc1C(C)C)C(C)C |
| Title of publication | Aerobic and Efficient Direct Arylation of Five-Membered Heteroarenes and Their Benzocondensed Derivatives with Aryl Bromides by Bulky α-Hydroxyimine Palladium Complexes |
| Authors of publication | Luo, Bao-Tian; Liu, Huan; Lin, Zhi-Jie; Jiang, Jingxing; Shen, Dong-Sheng; Liu, Rui-Zhi; Ke, Zhuofeng; Liu, Feng-Shou |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 20 |
| Pages of publication | 4881 |
| a | 15.0704 ± 0.0005 Å |
| b | 10.5766 ± 0.0004 Å |
| c | 17.322 ± 0.0007 Å |
| α | 90° |
| β | 112.425 ± 0.004° |
| γ | 90° |
| Cell volume | 2552.23 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4087490.cif |
| 236819 | 2019-11-24 | cif/ Adding structures of 4087486, 4087487, 4087488, 4087489, 4087490 via cif-deposit CGI script. |
4087490.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.