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Information card for entry 4129797
Preview
| Coordinates | 4129797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 N4 O4 |
|---|---|
| Calculated formula | C25 H22 N4 O4 |
| SMILES | C\1(=N\Nc2c(cc(cc2)N(=O)=O)N(=O)=O)C(CCC1)/C(=C/c1ccccc1)c1ccccc1 |
| Title of publication | Bifunctional Ligand-Assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies. |
| Authors of publication | Mo, Fanyang; Lim, Hee Nam; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 49 |
| Pages of publication | 15518 - 15527 |
| a | 8.104 ± 0.005 Å |
| b | 32.55 ± 0.02 Å |
| c | 8.686 ± 0.005 Å |
| α | 90° |
| β | 101.405 ± 0.012° |
| γ | 90° |
| Cell volume | 2246 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1528 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
4129797.cif |
| 240451 | 2019-11-25 | cif/ Adding structures of 4129797 via cif-deposit CGI script. |
4129797.cif |
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Users of the data should acknowledge the original authors of the
structural data.