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Information card for entry 4036198
Preview
| Coordinates | 4036198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N2 O2 |
|---|---|
| Calculated formula | C16 H16 N2 O2 |
| SMILES | O=n1ccccc1NC(=O)[C@H]1CC[C@H]1c1ccccc1.O=n1ccccc1NC(=O)[C@@H]1CC[C@@H]1c1ccccc1 |
| Title of publication | Pd(II)-Catalyzed Pyridine N-Oxides Directed Arylation of Unactivated Csp(3)-H Bonds. |
| Authors of publication | Liu, Jianzhong; Xie, Ying; Zeng, Wei; Lin, Dongen; Deng, Yuanfu; Lu, Xiaoxia |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4618 - 4626 |
| a | 7.7983 ± 0.0006 Å |
| b | 8.4361 ± 0.0008 Å |
| c | 10.6779 ± 0.0009 Å |
| α | 97.918 ± 0.007° |
| β | 106.53 ± 0.007° |
| γ | 90.609 ± 0.007° |
| Cell volume | 666.1 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036198.cif |
| 234378 | 2019-11-23 | cif/ Adding structures of 4036198 via cif-deposit CGI script. |
4036198.cif |
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Users of the data should acknowledge the original authors of the
structural data.