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Information card for entry 4129507
Preview
| Coordinates | 4129507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H31 N O4 |
|---|---|
| Calculated formula | C28 H31 N O4 |
| SMILES | C1(CC(C1)(c1ccccc1)c1ccccc1)(CC(C)O/N=C/c1c(cccc1OC)OC)O |
| Title of publication | Cyclic Ether Synthesis via Palladium-Catalyzed Directed Dehydrogenative Annulation at Unactivated Terminal Positions. |
| Authors of publication | Thompson, Samuel J.; Thach, Danny Q.; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 36 |
| Pages of publication | 11586 - 11589 |
| a | 11.5 ± 0.003 Å |
| b | 14.485 ± 0.004 Å |
| c | 14.038 ± 0.004 Å |
| α | 90° |
| β | 98.392 ± 0.003° |
| γ | 90° |
| Cell volume | 2313.4 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4129507.cif |
| 240215 | 2019-11-25 | cif/ Adding structures of 4129507 via cif-deposit CGI script. |
4129507.cif |
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Users of the data should acknowledge the original authors of the
structural data.