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Information card for entry 1564278
Preview
| Coordinates | 1564278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H22 N2 O3 |
|---|---|
| Calculated formula | C16 H22 N2 O3 |
| SMILES | O=C1N([C@@H](N2[C@H]1CC1(C2=O)C=CC(O)C=C1)C(C)(C)C)C |
| Title of publication | ‘Reverse biomimetic’ synthesis of l-arogenate and its stabilized analogues from l-tyrosine |
| Authors of publication | Eagling, Louise; Leonard, Daniel J.; Schwarz, Maria; Urruzuno, Iñaki; Boden, Grace; Wailes, J. Steven; Ward, John W.; Clayden, Jonathan |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 5.7583 ± 0.0003 Å |
| b | 13.5711 ± 0.0006 Å |
| c | 9.6541 ± 0.0005 Å |
| α | 90° |
| β | 95.964 ± 0.003° |
| γ | 90° |
| Cell volume | 750.35 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267842 (current) | 2021-07-31 | cif/ Adding structures of 1564277, 1564278, 1564279, 1564280 via cif-deposit CGI script. |
1564278.cif |
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Users of the data should acknowledge the original authors of the
structural data.