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Information card for entry 4129785
Preview
| Coordinates | 4129785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 N2 |
|---|---|
| Calculated formula | C30 H24 N2 |
| SMILES | C1(=C(Cc2c1cccc2)N1c2c(cccn2)CC1)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 | 7.739 ± 0.0001 Å |
| b | 12.2403 ± 0.0002 Å |
| c | 12.9606 ± 0.0002 Å |
| α | 109.504 ± 0.001° |
| β | 103.014 ± 0.001° |
| γ | 104.003 ± 0.001° |
| Cell volume | 1058.19 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4129785.cif |
| 240439 | 2019-11-25 | cif/ Adding structures of 4129785 via cif-deposit CGI script. |
4129785.cif |
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Users of the data should acknowledge the original authors of the
structural data.