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Information card for entry 4035399
Preview
| Coordinates | 4035399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H72 N8 O16 |
|---|---|
| Calculated formula | C40 H72 N8 O16 |
| SMILES | O=C1N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(C1)CCOC)CCOC)CCOC)CCOC)CCOC)CCOC)CCOC)CCOC |
| Title of publication | Cation-Induced Molecular Switching Based on Reversible Modulation of Peptoid Conformational States. |
| Authors of publication | Schettini, Rosaria; Costabile, Chiara; Della Sala, Giorgio; Iuliano, Veronica; Tedesco, Consiglia; Izzo, Irene; De Riccardis, Francesco |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 20 |
| Pages of publication | 12648 - 12663 |
| a | 13.3515 ± 0.0019 Å |
| b | 13.8729 ± 0.0014 Å |
| c | 14.852 ± 0.003 Å |
| α | 81.985 ± 0.01° |
| β | 88.534 ± 0.011° |
| γ | 63.761 ± 0.006° |
| Cell volume | 2441.4 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4035399.cif |
| 226856 | 2019-11-11 | cif/ Adding structures of 4035399 via cif-deposit CGI script. |
4035399.cif |
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Users of the data should acknowledge the original authors of the
structural data.