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Information card for entry 4130363
Preview
| Coordinates | 4130363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N3 O3 |
|---|---|
| Calculated formula | C20 H21 N3 O3 |
| SMILES | O=C1N(C(=O)CC1)[C@@H]1CCC[C@H](C1)C(=O)Nc1cccc2cccnc12.O=C1N(C(=O)CC1)[C@H]1CCC[C@@H](C1)C(=O)Nc1cccc2cccnc12 |
| Title of publication | Directed, Regiocontrolled Hydroamination of Unactivated Alkenes via Protodepalladation. |
| Authors of publication | Gurak, Jr, John A; Yang, Kin S.; Liu, Zhen; Engle, Keary M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 18 |
| Pages of publication | 5805 - 5808 |
| a | 8.6307 ± 0.0004 Å |
| b | 5.2843 ± 0.0003 Å |
| c | 37.3565 ± 0.0018 Å |
| α | 90° |
| β | 94.473 ± 0.002° |
| γ | 90° |
| Cell volume | 1698.54 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1816 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4130363.cif |
| 240823 | 2019-11-25 | cif/ Adding structures of 4130363 via cif-deposit CGI script. |
4130363.cif |
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Users of the data should acknowledge the original authors of the
structural data.