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Information card for entry 7158025
Preview
| Coordinates | 7158025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 N2 O4 S |
|---|---|
| Calculated formula | C19 H26 N2 O4 S |
| SMILES | S(=O)(=O)(N1[C@H]2[C@H](OC(=O)N3CCCC3)C[C@@H](CC1)C2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@@H](OC(=O)N3CCCC3)C[C@H](CC1)C2)c1ccc(cc1)C |
| Title of publication | Diastereoselective synthesis of conformationally restricted KOR agonists. |
| Authors of publication | Ilari, Denise; Maskri, Sarah; Schepmann, Dirk; Köhler, Jens; Daniliuc, Constantin G.; Koch, Oliver; Wünsch, Bernhard |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4082 - 4099 |
| a | 8.5936 ± 0.0002 Å |
| b | 9.1593 ± 0.0002 Å |
| c | 11.8002 ± 0.0003 Å |
| α | 97.475 ± 0.001° |
| β | 95.711 ± 0.001° |
| γ | 98.379 ± 0.001° |
| Cell volume | 904.42 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158025.cif |
| 266176 | 2021-06-05 | cif/ Updating files of 7158025 Original log message: Adding full bibliography for 7158025.cif. |
7158025.cif |
| 264270 | 2021-04-17 | cif/ Adding structures of 7158025 via cif-deposit CGI script. |
7158025.cif |
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Users of the data should acknowledge the original authors of the
structural data.