Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551312
Preview
| Coordinates | 1551312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C234.5 H242.5 Cl1.5 N40 O46.5 |
|---|---|
| Calculated formula | C207.5 Cl1.5 N40 O46.5 |
| SMILES | O=N(=O)c1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1cccc2c1nc(C(=O)NCc1cc(OCCC)cc(C(=O)Nc3cccc4c3nc(C(=O)NCc3cc(O)cc(C(=O)Nc5cccc6c5nc(C(=O)Nc5c7nc(cc(O)c7ccc5)C(=O)NCc5nc(C(=O)Nc7cccc8c7nc(C(=O)NNC(=O)c7cc(c(C(=O)NNC(=O)c9nc%10c(NC(=O)c%11cc(OCCC)cc(CNC(=O)c%12nc%13c(c(O)c%12)cccc%13NC(=O)c%12nc%13c(NC(=O)c%14cc(O)cc(CNC(=O)c%15nc%16c(c(c%15)OCC(C)C)cccc%16NC(=O)c%15nc(cc(OCCC)c%15)CNC(=O)c%15nc%16c(NC(=O)c%17nc%18c(N(=O)=O)cccc%18c(c%17)OCC)cccc%16c(O)c%15)n%14)cccc%13c(c%12)OCCC)n%11)cccc%10c(c9)OC)cc7OCC(C)C)OCCC)cc8OCCC)cc(OCCC)c5)cc6OCCC)n3)cc4OCC)n1)cc2O.ClC(Cl)Cl.O.O.O |
| Title of publication | Interplay of secondary and tertiary folding in abiotic foldamers |
| Authors of publication | Mazzier, Daniela; De, Soumen; Wicher, Barbara; Maurizot, Victor; Huc, Ivan |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 21.4823 ± 0.0011 Å |
| b | 26.9299 ± 0.0009 Å |
| c | 48.1304 ± 0.0014 Å |
| α | 84.99 ± 0.003° |
| β | 82.99 ± 0.003° |
| γ | 74.494 ± 0.004° |
| Cell volume | 26586.6 ± 1.9 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 | 0.3716 |
| Residual factor for significantly intense reflections | 0.303 |
| Weighted residual factors for significantly intense reflections | 0.6461 |
| Weighted residual factors for all reflections included in the refinement | 0.6841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.589 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274567 (current) | 2022-04-19 | cif/1: Fixing some Z values and formulae |
1551312.cif |
| 215798 | 2019-06-11 | cif/ Adding structures of 1551310, 1551311, 1551312 via cif-deposit CGI script. |
1551312.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.