Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126270
Preview
| Coordinates | 7126270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H34 N2 O2 |
|---|---|
| Calculated formula | C28 H34 N2 O2 |
| SMILES | c1(ccc(cc1[C@H]1[C@H](c2cc(ccc2O)C(C)(C)C)Nc2c(cccc2)N1)C(C)(C)C)O.c1(ccc(cc1[C@@H]1[C@@H](c2cc(ccc2O)C(C)(C)C)Nc2c(cccc2)N1)C(C)(C)C)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 | 16.29085 ± 0.00017 Å |
| b | 20.8151 ± 0.0002 Å |
| c | 23.2057 ± 0.0003 Å |
| α | 90° |
| β | 105.286 ± 0.0012° |
| γ | 90° |
| Cell volume | 7590.55 ± 0.15 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7126270.cif |
| 251582 | 2020-05-05 | cif/ Updating files of 7126266, 7126267, 7126268, 7126269, 7126270 Original log message: Adding full bibliography for 7126266--7126270.cif. |
7126270.cif |
| 249714 | 2020-03-26 | cif/ Adding structures of 7126266, 7126267, 7126268, 7126269, 7126270 via cif-deposit CGI script. |
7126270.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.