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Information card for entry 4036196
Preview
| Coordinates | 4036196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H31 N5 O3 |
|---|---|
| Calculated formula | C22 H31 N5 O3 |
| SMILES | O=C1NCc2ccc(OCc3nnn(c3)CCCCCC(=O)N(C1)C(C)(C)C)cc2 |
| Title of publication | A sequential Ugi multicomponent/Cu-catalyzed azide-alkyne cycloaddition approach for the continuous flow generation of cyclic peptoids. |
| Authors of publication | Salvador, Carlos Eduardo M.; Pieber, Bartholomäus; Neu, Philipp M.; Torvisco, Ana; Kleber Z Andrade, Carlos; Kappe, C. Oliver |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4590 - 4602 |
| a | 16.3367 ± 0.001 Å |
| b | 13.1395 ± 0.0009 Å |
| c | 10.2258 ± 0.0006 Å |
| α | 90° |
| β | 90.818 ± 0.002° |
| γ | 90° |
| Cell volume | 2194.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036196.cif |
| 234375 | 2019-11-23 | cif/ Adding structures of 4036196 via cif-deposit CGI script. |
4036196.cif |
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Users of the data should acknowledge the original authors of the
structural data.