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Information card for entry 4131042
Preview
| Coordinates | 4131042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 N2 O3 |
|---|---|
| Calculated formula | C23 H26 N2 O3 |
| SMILES | O1C2=C(CCC1CCC(=O)Nc1c3ncccc3ccc1)C(=O)CC(C)(C2)C |
| Title of publication | Catalytic, Regioselective Hydrocarbofunctionalization of Unactivated Alkenes with Diverse C-H Nucleophiles. |
| Authors of publication | Yang, Kin S.; Gurak, Jr, John A; Liu, Zhen; Engle, Keary M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 44 |
| Pages of publication | 14705 - 14712 |
| a | 13.9598 ± 0.0008 Å |
| b | 14.3552 ± 0.0008 Å |
| c | 9.938 ± 0.0004 Å |
| α | 90° |
| β | 90.919 ± 0.002° |
| γ | 90° |
| Cell volume | 1991.28 ± 0.18 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| 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. |
4131042.cif |
| 241350 | 2019-11-25 | cif/ Adding structures of 4131042 via cif-deposit CGI script. |
4131042.cif |
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Users of the data should acknowledge the original authors of the
structural data.