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Information card for entry 4037944
Preview
| Coordinates | 4037944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | JA-TFG-1 |
|---|---|
| Formula | C23 H29 N3 O5 |
| Calculated formula | C23 H29 N3 O5 |
| SMILES | O1[C@@](OC)([C@@](N(C1=O)[C@H](CNCc1ccccc1)C(=O)NCc1ccccc1)(O)C)C |
| Title of publication | Synthesis of <i>N</i><i> <sub>β</sub> </i>-Substituted α,β-Diamino Acids via Stereoselective <i>N</i>-Michael Additions to a Chiral Bicyclic Dehydroalanine. |
| Authors of publication | Navo, Claudio D.; Mazo, Nuria; Oroz, Paula; Gutiérrez-Jiménez, Marta I; Marín, Javier; Asenjo, Juan; Avenoza, Alberto; Busto, Jesús H; Corzana, Francisco; Zurbano, María M; Jiménez-Osés, Gonzalo; Peregrina, Jesús M |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 12.0249 ± 0.0011 Å |
| b | 7.4099 ± 0.0006 Å |
| c | 13.555 ± 0.0012 Å |
| α | 90° |
| β | 113.483 ± 0.003° |
| γ | 90° |
| Cell volume | 1107.76 ± 0.17 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037944.html
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Users of the data should acknowledge the original authors of the
structural data.