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Information card for entry 7117950
Preview
| Coordinates | 7117950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H34 N2 O4 |
|---|---|
| Calculated formula | C27 H34 N2 O4 |
| SMILES | CC(C)(C)OC(=O)N1CC[C@]1(c1ccccc1)C(=O)N1CC[C@@]1(c1ccccc1)C(O)(C)C.CC(C)(C)OC(=O)N1CC[C@@]1(c1ccccc1)C(=O)N1CC[C@]1(c1ccccc1)C(O)(C)C |
| Title of publication | Easy access to constrained peptidomimetics and 2,2-disubstituted azetidines by the unexpected reactivity profile of alpha-lithiated N-Boc-azetidines |
| Authors of publication | Giovanna Parisi; Emanuela Capitanelli; Antonella Pierro; Giuseppe Romanazzi; Guy J. Clarkson; Leonardo Degennaro; Renzo Luisi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15588 |
| a | 10.0556 ± 0.0002 Å |
| b | 23.0371 ± 0.0005 Å |
| c | 10.8204 ± 0.0003 Å |
| α | 90° |
| β | 106.221 ± 0.003° |
| γ | 90° |
| Cell volume | 2406.78 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117950.cif |
| 169190 | 2015-10-20 | cif/ Adding structures of 7117949, 7117950 via cif-deposit CGI script. |
7117950.cif |
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Users of the data should acknowledge the original authors of the
structural data.