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Information card for entry 4519342
Preview
| Coordinates | 4519342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O3 |
|---|---|
| Calculated formula | C16 H17 N3 O3 |
| SMILES | N(C(=O)c1ccccc1)(c1ncccn1)C(=O)OC(C)(C)C |
| Title of publication | Palladium-NHC (NHC = N-heterocyclic Carbene)-Catalyzed Suzuki–Miyaura Cross-Coupling of Alkyl Amides |
| Authors of publication | Wang, Chang-An; Rahman, Md. Mahbubur; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal |
| Journal of publication | ACS Catalysis |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 2426 - 2433 |
| a | 11.5366 ± 0.0015 Å |
| b | 9.0589 ± 0.0008 Å |
| c | 30.02 ± 0.003 Å |
| α | 90° |
| β | 98.806 ± 0.01° |
| γ | 90° |
| Cell volume | 3100.4 ± 0.6 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 | 0.2512 |
| Residual factor for significantly intense reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.2691 |
| Weighted residual factors for all reflections included in the refinement | 0.3405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273249 (current) | 2022-03-03 | cif/ Adding structures of 4519342 via cif-deposit CGI script. |
4519342.cif |
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Users of the data should acknowledge the original authors of the
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