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Information card for entry 4038268
Preview
| Coordinates | 4038268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H51 Cl3 N8 O7 |
|---|---|
| Calculated formula | C33 H51 Cl3 N8 O7 |
| SMILES | CC(C)(C)OC(=O)NN1CC[C@H]1C(=O)N[C@@H]1CC[C@H]1C(=O)N[C@@H]1CC[C@H]1C(=O)N[C@@H]1CC[C@H]1C(=O)NN1CC[C@H]1C(=O)NC1CCC1.C(Cl)(Cl)Cl |
| Title of publication | Local versus Global Control of Helical Folding in β-Peptide Segments Using Hydrazino Turns. |
| Authors of publication | Imani, Zeynab; Guillot, Régis; Declerck, Valérie; Aitken, David J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 9 |
| Pages of publication | 6165 - 6171 |
| a | 9.5008 ± 0.0003 Å |
| b | 19.9938 ± 0.0007 Å |
| c | 10.2841 ± 0.0004 Å |
| α | 90° |
| β | 90.605 ± 0.002° |
| γ | 90° |
| Cell volume | 1953.43 ± 0.12 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4038268.cif |
| 251487 | 2020-05-04 | cif/ Updating files of 4038268 Original log message: Adding full bibliography for 4038268.cif. |
4038268.cif |
| 250820 | 2020-04-16 | cif/ Adding structures of 4038268 via cif-deposit CGI script. |
4038268.cif |
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Users of the data should acknowledge the original authors of the
structural data.