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Information card for entry 2021945
Preview
| Coordinates | 2021945.cif |
|---|---|
| Structure factors | 2021945.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-Pms-Aib-(<i>S</i>)-Pms-Aib-NMe~2~ |
|---|---|
| Formula | C28 H37 N3 O6 |
| Calculated formula | C28 H37 N3 O6 |
| SMILES | O([C@H](C(=O)NC(C(=O)N(C)C)(C)C)Cc1ccccc1)C(=O)C(NC(=O)[C@@H](O)Cc1ccccc1)(C)C |
| Title of publication | Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid |
| Authors of publication | Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 10.388 ± 0.004 Å |
| b | 12.756 ± 0.006 Å |
| c | 21.624 ± 0.005 Å |
| α | 90° |
| β | 93.55 ± 0.03° |
| γ | 90° |
| Cell volume | 2859.9 ± 1.9 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1219 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246413 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2021944, 2021945, 2021946, 2021947 via cif-deposit CGI script. |
2021945.cif 2021945.hkl |
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Users of the data should acknowledge the original authors of the
structural data.