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Information card for entry 1551372
Preview
| Coordinates | 1551372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H42 N7 O6.5 |
|---|---|
| Calculated formula | C28 H42 N7 O6.5 |
| SMILES | [C@@H]1(c2nnc([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@H]3N1CCC3)CC(C)C)=O)=O)Cc1ccccc1)o2)CC.O.O |
| Title of publication | Oxadiazole grafts in peptide macrocycles |
| Authors of publication | John R. Frost; Conor C. G. Scully; Andrei K. Yudin |
| Journal of publication | Nature Chemistry |
| Year of publication | 2016 |
| Journal volume | 8 |
| Pages of publication | 1105 - 1111 |
| a | 10.4819 ± 0.0003 Å |
| b | 10.4819 ± 0.0003 Å |
| c | 57.62 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6330.7 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215890 (current) | 2019-06-12 | cif/ Adding structures of 1551372 via cif-deposit CGI script. |
1551372.cif |
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Users of the data should acknowledge the original authors of the
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