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Information card for entry 7155994
Preview
| Coordinates | 7155994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H56 Cl6 N6 O6 |
|---|---|
| Calculated formula | C44 H56 Cl6 N6 O6 |
| SMILES | ClC(Cl)Cl.O=C1CN(Cc2ccccc2)C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN1C(C)C)Cc1ccccc1)C(C)C)Cc1ccccc1)C(C)C.ClC(Cl)Cl |
| Title of publication | Conformational isomerism in cyclic peptoids and its specification |
| Authors of publication | D'Amato, A.; Schettini, R.; Della Sala, G.; Costabile, C.; Tedesco, C.; Izzo, I.; De Riccardis, F. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 16.373 ± 0.003 Å |
| b | 17.935 ± 0.002 Å |
| c | 18.38 ± 0.003 Å |
| α | 90° |
| β | 114.773 ± 0.003° |
| γ | 90° |
| Cell volume | 4900.6 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1733 |
| Residual factor for significantly intense reflections | 0.0888 |
| Weighted residual factors for significantly intense reflections | 0.2278 |
| Weighted residual factors for all reflections included in the refinement | 0.3026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203475 (current) | 2017-11-23 | cif/ Adding structures of 7155994 via cif-deposit CGI script. |
7155994.cif |
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Users of the data should acknowledge the original authors of the
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