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Information card for entry 1551301
Preview
| Coordinates | 1551301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HCO-(Adm)3-NHiPr |
|---|---|
| Formula | C37 H54 N4 O4 |
| Calculated formula | C37 H54 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 |
| 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 | 14.6491 ± 0.0006 Å |
| b | 14.714 ± 0.0006 Å |
| c | 16.1495 ± 0.0007 Å |
| α | 90° |
| β | 109.618 ± 0.002° |
| γ | 90° |
| Cell volume | 3278.9 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1106 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
1551301.cif |
| 215795 | 2019-06-11 | cif/ Adding structures of 1551301, 1551302, 1551303, 1551304, 1551305 via cif-deposit CGI script. |
1551301.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.