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Information card for entry 4125253
Preview
| Coordinates | 4125253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O |
|---|---|
| Calculated formula | C23 H22 N2 O |
| SMILES | O=C(NCC/C=C(c1ccc(C)cc1)/c1ccccc1)c1ncccc1 |
| Title of publication | Palladium(II)-Catalyzed Regioselective syn-Hydroarylation of Disubstituted Alkynes Using a Removable Directing Group. |
| Authors of publication | Liu, Zhen; Derosa, Joseph; Engle, Keary M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 39 |
| Pages of publication | 13076 - 13081 |
| a | 9.5297 ± 0.0005 Å |
| b | 9.8101 ± 0.0007 Å |
| c | 9.8488 ± 0.0006 Å |
| α | 79.725 ± 0.002° |
| β | 84.919 ± 0.002° |
| γ | 89.558 ± 0.002° |
| Cell volume | 902.38 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125253.cif |
| 187892 | 2016-11-06 | cif/ Updating files of 4125253 Original log message: Adding full bibliography for 4125253.cif. |
4125253.cif |
| 186744 | 2016-09-24 | cif/ Adding structures of 4125253 via cif-deposit CGI script. |
4125253.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.