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Information card for entry 7126269
Preview
| Coordinates | 7126269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N2 O4 |
|---|---|
| Calculated formula | C22 H22 N2 O4 |
| SMILES | c1(cccc(c1[C@@H]1[C@@H](c2c(cccc2O)OC)Nc2c(cccc2)N1)OC)O.c1(cccc(c1[C@H]1[C@H](c2c(cccc2O)OC)Nc2c(cccc2)N1)OC)O |
| Title of publication | Unprecedented reductive cyclisation of salophen ligands to tetrahydroquinoxalines during metal complex formation. |
| Authors of publication | Lamb, Katie J.; Dowsett, Mark R.; North, Michael; Parker, Rachel R.; Whitwood, Adrian C. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 35 |
| Pages of publication | 4844 - 4847 |
| a | 7.3701 ± 0.0005 Å |
| b | 10.2836 ± 0.0007 Å |
| c | 12.5573 ± 0.0007 Å |
| α | 97.383 ± 0.005° |
| β | 104.649 ± 0.006° |
| γ | 99.61 ± 0.006° |
| Cell volume | 893.22 ± 0.11 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126269.cif |
| 251582 | 2020-05-05 | cif/ Updating files of 7126266, 7126267, 7126268, 7126269, 7126270 Original log message: Adding full bibliography for 7126266--7126270.cif. |
7126269.cif |
| 249714 | 2020-03-26 | cif/ Adding structures of 7126266, 7126267, 7126268, 7126269, 7126270 via cif-deposit CGI script. |
7126269.cif |
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Users of the data should acknowledge the original authors of the
structural data.