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Information card for entry 1555600
Preview
| Coordinates | 1555600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 I N2 O |
|---|---|
| Calculated formula | C19 H21 I N2 O |
| SMILES | O=C1CC[C@H]2c3n(C)c4ccccc4c3C[C@@H]1N2[C@@H](C(=C)I)C |
| Title of publication | Total Synthesis of Macrocarpines D and E via an Enolate-Driven Copper-Mediated Cross-Coupling Process: Replacement of Catalytic Palladium with Copper Iodide. |
| Authors of publication | Rahman, M. Toufiqur; Deschamps, Jeffrey R.; Imler, Gregory H.; Schwabacher, Alan W.; Cook, James M. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 17 |
| Pages of publication | 4174 - 4177 |
| a | 7.272 ± 0.001 Å |
| b | 9.1963 ± 0.0012 Å |
| c | 13.4788 ± 0.0018 Å |
| α | 90° |
| β | 101.735 ± 0.005° |
| γ | 90° |
| Cell volume | 882.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.1873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555600.cif |
| 238932 | 2019-11-24 | cif/ Adding structures of 1555600 via cif-deposit CGI script. |
1555600.cif |
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Users of the data should acknowledge the original authors of the
structural data.