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Information card for entry 2108108
Preview
| Coordinates | 2108108.cif |
|---|---|
| Structure factors | 2108108.hkl |
| Original IUCr paper | HTML |
| Formula | C30 H48 N6 O11 |
|---|---|
| Calculated formula | C30 H48 N6 O11 |
| SMILES | C1C(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N1CCOC)CCOC)CC#C)CCOC)CCOC.O |
| Title of publication | Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains |
| Authors of publication | Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 399 - 412 |
| a | 8.363 ± 0.004 Å |
| b | 9.394 ± 0.004 Å |
| c | 21.648 ± 0.01 Å |
| α | 78.362 ± 0.005° |
| β | 88.664 ± 0.007° |
| γ | 83.547 ± 0.005° |
| Cell volume | 1655.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.1953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.2952 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199057 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108108, 2108109 via cif-deposit CGI script. |
2108108.cif 2108108.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.