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Information card for entry 1551342
Preview
| Coordinates | 1551342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C238 H226 N40 O44 |
|---|---|
| Calculated formula | C238 H226 N40 O44 |
| SMILES | O=N(=O)c1cccc2c1nc(C(=O)Nc1cccc3c1nc(C(=O)Nc1cccc4c1nc(C(=O)Nc1cccc5c1nc(C(=O)NCc1cc(cc(C(=O)Nc6cccc7c6nc(C(=O)Nc6cccc8c6nc(C(=O)Nc6cccc9c6nc(C(=O)Nc6cccc%10c6nc(C(=O)NNC(=O)c6c(OCC(C)C)cc(C(=O)NNC(=O)c%11nc%12c(NC(=O)c%13nc%14c(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc(CNC(=O)c%20nc%21c(NC(=O)c%22nc%23c(NC(=O)c%24nc%25c(NC(=O)c%26nc%27c(N(=O)=O)cccc%27c(c%26)OCC(C)C)cccc%25c(c%24)O)cccc%23c(OCC(C)C)c%22)cccc%21c(OCC(C)C)c%20)cc(c%19)O)cccc%18c(c%17)OCC(C)C)cccc%16c(c%15)O)cccc%14c(OCC(C)C)c%13)cccc%12c(c%11)OCC(C)C)c(OCC(C)C)c6)cc%10OCC(C)C)cc9OCC(C)C)cc8O)cc7OCC(C)C)n1)O)cc5OCC(C)C)cc4OCC(C)C)cc3O)cc2OCC(C)C |
| Title of publication | Designing cooperatively folded abiotic uni- and multimolecular helix bundles |
| Authors of publication | Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 51 - 57 |
| a | 27.392 ± 0.006 Å |
| b | 35.87 ± 0.007 Å |
| c | 28.337 ± 0.006 Å |
| α | 90° |
| β | 90.14 ± 0.03° |
| γ | 90° |
| Cell volume | 27842 ± 10 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.1048 |
| Weighted residual factors for significantly intense reflections | 0.2709 |
| Weighted residual factors for all reflections included in the refinement | 0.28 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.757 |
| Diffraction radiation wavelength | 0.8 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551342.cif |
| 215839 | 2019-06-11 | cif/ Adding structures of 1551342 via cif-deposit CGI script. |
1551342.cif |
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Users of the data should acknowledge the original authors of the
structural data.