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Information card for entry 4131628
Preview
| Coordinates | 4131628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KJB-IV-287 |
|---|---|
| Formula | C19 H25 N3 O4 |
| Calculated formula | C19 H25 N3 O4 |
| SMILES | O=C(OCC)c1c(N2CCN(CC2)C(=O)OC(C)(C)C)cc(cc1)C#N |
| Title of publication | Site-Selective Copper-Catalyzed Amination and Azidation of Arenes and Heteroarenes via Deprotonative Zincation. |
| Authors of publication | Hendrick, Charles E.; Bitting, Katie J.; Cho, Seoyoung; Wang, Qiu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 33 |
| Pages of publication | 11622 - 11628 |
| a | 11.3187 ± 0.0003 Å |
| b | 12.1229 ± 0.0003 Å |
| c | 14.6266 ± 0.0004 Å |
| α | 85.2769 ± 0.0014° |
| β | 75.3317 ± 0.0014° |
| γ | 75.787 ± 0.0014° |
| Cell volume | 1881.72 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131628.cif |
| 241804 | 2019-11-25 | cif/ Adding structures of 4131628 via cif-deposit CGI script. |
4131628.cif |
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Users of the data should acknowledge the original authors of the
structural data.