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Information card for entry 1545055
Preview
| Coordinates | 1545055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 N2 O4 |
|---|---|
| Calculated formula | C18 H18 N2 O4 |
| SMILES | O(c1ccc(C[C@@H]2NC(=O)N(OC2=O)C)cc1)Cc1ccccc1 |
| Title of publication | A General Approach to the Aza-Diketomorpholine Scaffold |
| Authors of publication | Berthet, Mathéo; Legrand, Baptiste; Martinez, Jean; Parrot, Isabelle |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 15.1202 ± 0.0007 Å |
| b | 5.6812 ± 0.0003 Å |
| c | 19.0459 ± 0.0008 Å |
| α | 90° |
| β | 97.578 ± 0.004° |
| γ | 90° |
| Cell volume | 1621.77 ± 0.13 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 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 | 0.0635 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0953 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190608 (current) | 2017-01-18 | cif/ Adding structures of 1545055 via cif-deposit CGI script. |
1545055.cif |
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Users of the data should acknowledge the original authors of the
structural data.