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Information card for entry 1554836
Preview
| Coordinates | 1554836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 N4 O5 |
|---|---|
| Calculated formula | C22 H26 N4 O5 |
| SMILES | O(C(=O)[C@@H](NC(=O)N(/N=C/c1c(N(=O)=O)cccc1)C)Cc1ccccc1)C(C)(C)C |
| Title of publication | Diversity-oriented submonomer synthesis of azapeptides mediated by the Mitsunobu reaction |
| Authors of publication | Dai, Chuan; Ma, Jun; Li, Min; Wu, Wen; Xia, Xuefeng; Zhang, Jinqiang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2529 |
| a | 9.5782 ± 0.0006 Å |
| b | 11.765 ± 0.0004 Å |
| c | 20.2153 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2278.01 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0883 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554836.cif |
| 238144 | 2019-11-24 | cif/ Adding structures of 1554836 via cif-deposit CGI script. |
1554836.cif |
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Users of the data should acknowledge the original authors of the
structural data.