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Information card for entry 4126574
Preview
| Coordinates | 4126574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C160 H168 N26 O30 |
|---|---|
| Calculated formula | C160 H168 N26 O30 |
| SMILES | N(c1cc(c(Nc2cc(Nc3c(cc(NC(=O)c4nc5c(c(OCC(C)C)c4)cc4c(nc(C(=O)Nc6cc(c(Nc7cc(Nc8c(cc(NC(=O)c9nc%10c(c%11nc(C(=O)Nc%12cc(c(Nc%13cc(Nc%14c(cc(NC(=O)c%15nc%16c(c%17nc(C(=O)OC)cc(OCC(C)C)c%17cc%16c(OCC(C)C)c%15)C)cc%14C)C)c(N(=O)=O)cc%13N(=O)=O)c(c%12)C)C)cc(OCC(C)C)c%11cc%10c(OCC(C)C)c9)C)cc8C)C)c(N(=O)=O)cc7N(=O)=O)c(c6)C)C)cc4OCC(C)C)c5C)cc3C)C)c(N(=O)=O)cc2N(=O)=O)c(c1)C)C)C(=O)c1nc2c(c(OCC(C)C)c1)cc1c(nc(C(=O)OC)cc1OCC(C)C)c2C |
| Title of publication | Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent β-Sheets and Helix-Sheet-Helix Architectures. |
| Authors of publication | Lamouroux, Arthur; Sebaoun, Laure; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Maurizot, Victor; Huc, Ivan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 16.038 ± 0.003 Å |
| b | 16.052 ± 0.003 Å |
| c | 33.23 ± 0.007 Å |
| α | 88.15 ± 0.03° |
| β | 88.18 ± 0.03° |
| γ | 84.5 ± 0.03° |
| Cell volume | 8507 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2416 |
| Weighted residual factors for all reflections included in the refinement | 0.2458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.8 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126574.cif |
| 201891 | 2017-10-11 | cif/ Adding structures of 4126574 via cif-deposit CGI script. |
4126574.cif |
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Users of the data should acknowledge the original authors of the
structural data.