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Information card for entry 4034805
Preview
| Coordinates | 4034805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 N2 O |
|---|---|
| Calculated formula | C17 H14 N2 O |
| SMILES | C1(=O)N(c2ccccc2)C(C(=C)n1c1ccccc1)=C |
| Title of publication | Synthesis of exo-Imidazolidin-2-one Dienes, Their Isomerization, and Selectivity in Diels-Alder Cycloadditions. |
| Authors of publication | Espinoza-Hicks, Carlos; Montoya, Pablo; Bautista, Rafael; Jiménez-Vázquez, Hugo A; Rodríguez-Valdez, Luz M; Camacho-Dávila, Alejandro A; Cossío, Fernando P; Delgado, Francisco; Tamariz, Joaquín |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5347 - 5364 |
| a | 23.7477 ± 0.0013 Å |
| b | 7.4516 ± 0.0003 Å |
| c | 7.8082 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1381.73 ± 0.12 Å3 |
| Cell temperature | 292 K |
| Ambient diffraction temperature | 292 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034805.cif |
| 226325 | 2019-11-11 | cif/ Adding structures of 4034805 via cif-deposit CGI script. |
4034805.cif |
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Users of the data should acknowledge the original authors of the
structural data.