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Information card for entry 4080901
Preview
| Coordinates | 4080901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2Z,3Z)-3-ethoxy-1-(4-methoxyphenyl)-4-phenyl-2-(phenylimino)-but-3-en-1-one |
|---|---|
| Formula | C25 H23 N O3 |
| Calculated formula | C25 H23 N O3 |
| SMILES | O(/C(=C\c1ccccc1)/C(=N/c1ccccc1)C(=O)c1ccc(OC)cc1)CC |
| Title of publication | Unprecedented Synthesis of 3-Alkenyl-3-ethoxy-2-iminoketones via 1,3-Dipolar Cycloadditions of Nitrones with Alkynyl Fischer Carbene Complexes |
| Authors of publication | Flores-Conde, María Inés; Vázquez, Miguel Angel; Reyes, Leonor; Tamariz, Joaquín; Delgado, Francisco |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 15 |
| Pages of publication | 4244 |
| a | 14.1528 ± 0.0004 Å |
| b | 8.4997 ± 0.0002 Å |
| c | 16.9359 ± 0.0004 Å |
| α | 90° |
| β | 91.87 ± 0.003° |
| γ | 90° |
| Cell volume | 2036.21 ± 0.09 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1025 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080901.cif |
| 178698 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09. |
4080901.cif |
| 87870 | 2013-08-27 | cif/ Adding structures of 4080901 via cif-deposit CGI script. |
4080901.cif |
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Users of the data should acknowledge the original authors of the
structural data.