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Information card for entry 4515767
Preview
| Coordinates | 4515767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N2 O3 Pd |
|---|---|
| Calculated formula | C22 H22 N2 O3 Pd |
| SMILES | [Pd]12([NH]=C(c3c(O1)cccc3)C)Oc1c(C(=[NH]2)C)cccc1.Oc1ccccc1 |
| Title of publication | Mechanistic Insights on Orthogonal Selectivity in Heterocycle Synthesis |
| Authors of publication | Maji, Arun; Reddi, Yernaidu; Sunoj, Raghavan B.; Maiti, Debabrata |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 10111 |
| a | 6.7169 ± 0.0005 Å |
| b | 11.3747 ± 0.0007 Å |
| c | 13.8249 ± 0.001 Å |
| α | 67.899 ± 0.007° |
| β | 87.885 ± 0.006° |
| γ | 79.889 ± 0.006° |
| Cell volume | 962.96 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 225892 (current) | 2019-11-10 | cif/ Adding structures of 4515767 via cif-deposit CGI script. |
4515767.cif |
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Users of the data should acknowledge the original authors of the
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