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Information card for entry 4515756
Preview
| Coordinates | 4515756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N4 O |
|---|---|
| Calculated formula | C22 H22 N4 O |
| SMILES | O=C(N1N2[C@@H](n3nc(cc3C1)c1ccccc1)CCCC2)c1ccccc1 |
| Title of publication | Catalyst Choice for Highly Enantioselective [3 + 3]-Cycloaddition of Enoldiazocarbonyl Compounds |
| Authors of publication | Marichev, Kostiantyn O.; Adly, Frady G.; Carranco, Alejandra M.; Garcia, Estevan C.; Arman, Hadi; Doyle, Michael P. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 10392 |
| a | 6.4088 ± 0.0002 Å |
| b | 7.0686 ± 0.0002 Å |
| c | 19.8625 ± 0.0005 Å |
| α | 90° |
| β | 93.865 ± 0.002° |
| γ | 90° |
| Cell volume | 897.75 ± 0.04 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515756.cif |
| 225881 | 2019-11-10 | cif/ Adding structures of 4515756 via cif-deposit CGI script. |
4515756.cif |
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Users of the data should acknowledge the original authors of the
structural data.