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Information card for entry 4132242
Preview
| Coordinates | 4132242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 Cl N |
|---|---|
| Calculated formula | C19 H24 Cl N |
| SMILES | [Cl-].[NH2+]1C[C@@H]([C@@H](CC1)[C@@H](C)c1ccccc1)c1ccccc1 |
| Title of publication | Asymmetric Cu-Catalyzed 1,4-Dearomatization of Pyridines and Pyridazines without Preactivation of the Heterocycle or Nucleophile. |
| Authors of publication | Gribble, Jr, Michael W; Guo, Sheng; Buchwald, Stephen L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 15 |
| Pages of publication | 5057 - 5060 |
| a | 10.8999 ± 0.0009 Å |
| b | 5.6054 ± 0.0005 Å |
| c | 13.3076 ± 0.0011 Å |
| α | 90° |
| β | 91.6866 ± 0.0014° |
| γ | 90° |
| Cell volume | 812.72 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4132242.cif |
| 242243 | 2019-11-26 | cif/ Adding structures of 4132242 via cif-deposit CGI script. |
4132242.cif |
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Users of the data should acknowledge the original authors of the
structural data.