Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551303
Preview
| Coordinates | 1551303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HCO-(Adm)3-NHtBu |
|---|---|
| Formula | C38 H56 N4 O4 |
| Calculated formula | C38 H56 N4 O4 |
| SMILES | C(=O)NC1(C2CC3CC1CC(C2)C3)C(=O)NC1(C2CC3CC1CC(C2)C3)C(=O)NC1(C2CC3CC1CC(C2)C3)C(=O)NC(C)(C)C |
| Title of publication | Isolated α-turn and incipient γ-helix |
| Authors of publication | M.Mir, Fatemeh; Crisma, Marco; Toniolo, Claudio; Lubell, William D. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 7.7427 ± 0.0003 Å |
| b | 10.1 ± 0.0003 Å |
| c | 20.7549 ± 0.0007 Å |
| α | 90.03 ± 0.001° |
| β | 95.713 ± 0.001° |
| γ | 90.869 ± 0.001° |
| Cell volume | 1614.81 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1551303.cif |
| 215795 | 2019-06-11 | cif/ Adding structures of 1551301, 1551302, 1551303, 1551304, 1551305 via cif-deposit CGI script. |
1551303.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.