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Information card for entry 4514383
Preview
| Coordinates | 4514383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | FE01059 |
|---|---|
| Formula | C18 H17 Br N2 O5 |
| Calculated formula | C18 H17 Br N2 O5 |
| SMILES | Brc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc2O)N[C@@H]1C(=O)OC)N(=O)=O |
| 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 | 13.9676 ± 0.0003 Å |
| b | 23.8405 ± 0.0005 Å |
| c | 5.5166 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1837 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4514383.cif |
| 227505 | 2019-11-12 | cif/ Updating files of 4514381, 4514382, 4514383 Original log message: Adding full bibliography for 4514381--4514383.cif. |
4514383.cif |
| 205974 | 2018-02-01 | cif/ Adding structures of 4514383 via cif-deposit CGI script. |
4514383.cif |
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Users of the data should acknowledge the original authors of the
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