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Information card for entry 1564322
Preview
Coordinates | 1564322.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | hybrid Foldamer-peptide macrocycle |
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Formula | C54.26 H54 Ca0.75 N14 O39.41 S3 |
Calculated formula | C55 H57 Ca N14 O22 S3 |
SMILES | S1CC(=O)NCc2nc(C(=O)Nc3c4nc(C(=O)NCc5nc(ccc5)C(=O)Nc5c6nc(C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=[O][Ca]([OH2])([OH2])([OH2])([OH2])[OH2])N[C@@H](C(=O)NCC(=O)O)C1)CCCCN)CC(C)C)cc(S(=O)(=O)[O-])c6ccc5)cc(S(=O)(=O)[O-])c4ccc3)ccc2 |
Title of publication | Conformational interplay in hybrid peptide‒helical aromatic foldamer macrocycles |
Authors of publication | Dengler, Sebastian; Mandal, Pradeep K.; Allmendinger, Lars; Douat, Céline; Huc, Ivan |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 17.90824 ± 0.00009 Å |
b | 17.90824 ± 0.00009 Å |
c | 46.5216 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 12920.8 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 6 |
Space group number | 170 |
Hermann-Mauguin space group symbol | P 65 |
Hall space group symbol | P 65 |
Residual factor for all reflections | 0.126 |
Residual factor for significantly intense reflections | 0.1215 |
Weighted residual factors for significantly intense reflections | 0.3408 |
Weighted residual factors for all reflections included in the refinement | 0.3576 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.714 |
Diffraction radiation wavelength | 0.8 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1564322.html
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Users of the data should acknowledge the original authors of the
structural data.