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Information card for entry 4034627
Preview
| Coordinates | 4034627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N3 O3 |
|---|---|
| Calculated formula | C23 H21 N3 O3 |
| SMILES | C(=O)(C(=N\Cc1ccc(cc1)N(=O)=O)/c1cc(ccc1)C)NCc1ccccc1 |
| Title of publication | Chemo- and Regioselective Asymmetric Synthesis of Cyclic Enamides through the Catalytic Umpolung Organocascade Reaction of α-Imino Amides. |
| Authors of publication | Yoshida, Yasushi; Hiroshige, Tomohiko; Omori, Kazuki; Mino, Takashi; Sakamoto, Masami |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7362 - 7371 |
| a | 20.7396 ± 0.0004 Å |
| b | 8.9839 ± 0.0002 Å |
| c | 21.9017 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4080.78 ± 0.15 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4034627.cif |
| 223104 | 2019-11-04 | cif/ Adding structures of 4034627 via cif-deposit CGI script. |
4034627.cif |
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Users of the data should acknowledge the original authors of the
structural data.