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Information card for entry 4514382
Preview
| Coordinates | 4514382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | AGC236 |
|---|---|
| Formula | C20 H19 N O4 |
| Calculated formula | C20 H19 N O4 |
| SMILES | [C@]12([C@H]([C@@H]([C@@H](C(=O)OC)N2)C)C(=O)Oc2c1cccc2)c1ccccc1 |
| Title of publication | Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes. |
| Authors of publication | Esteban, Francisco; Cieślik, Wioleta; Arpa, Enrique M.; Guerrero-Corella, Andrea; Díaz-Tendero, Sergio; Perles, Josefina; Fernández-Salas, José A; Fraile, Alberto; Alemán, José |
| Journal of publication | ACS catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1884 - 1890 |
| a | 8.8134 ± 0.0003 Å |
| b | 9.1977 ± 0.0003 Å |
| c | 10.6394 ± 0.0004 Å |
| α | 90° |
| β | 94.6009 ± 0.0017° |
| γ | 90° |
| Cell volume | 859.68 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| 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. |
4514382.cif |
| 227505 | 2019-11-12 | cif/ Updating files of 4514381, 4514382, 4514383 Original log message: Adding full bibliography for 4514381--4514383.cif. |
4514382.cif |
| 205973 | 2018-02-01 | cif/ Adding structures of 4514382 via cif-deposit CGI script. |
4514382.cif |
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Users of the data should acknowledge the original authors of the
structural data.