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Information card for entry 4038035
Preview
| Coordinates | 4038035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H13 N O4 |
|---|---|
| Calculated formula | C8 H13 N O4 |
| SMILES | O1[C@@H]2C[C@H]([NH+]3[C@@H]2C[C@@H]1C3)C(=O)[O-].O |
| Title of publication | Design and Synthesis of Backbone-Fused, Conformationally Constrained Morpholine-Proline Chimeras. |
| Authors of publication | Hocine, Sofiane; Berger, Gilles; Hanessian, Stephen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 6 |
| Pages of publication | 4237 - 4247 |
| a | 5.312 ± 0.002 Å |
| b | 11.535 ± 0.005 Å |
| c | 13.242 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 811.4 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation probe | x-ray |
| 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. |
4038035.cif |
| 250094 | 2020-04-04 | cif/ Updating files of 4038035 Original log message: Adding full bibliography for 4038035.cif. |
4038035.cif |
| 249092 | 2020-03-06 | cif/ Adding structures of 4038035 via cif-deposit CGI script. |
4038035.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.