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Information card for entry 1546213
Preview
| Coordinates | 1546213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 Br N2 O6 |
|---|---|
| Calculated formula | C25 H29 Br N2 O6 |
| SMILES | Brc1ccc(C(=O)NC2([C@@H](NC(=O)OCc3ccccc3)CC(=O)OC(C)(C)C)COC2)cc1 |
| Title of publication | Oxetanyl Amino Acids for Peptidomimetics. |
| Authors of publication | Möller, Guido P; Müller, Steffen; Wolfstädter, Bernd T; Wolfrum, Susanne; Schepmann, Dirk; Wünsch, Bernhard; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2510 - 2513 |
| a | 10.0435 ± 0.0012 Å |
| b | 10.7709 ± 0.0014 Å |
| c | 24.399 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2639.4 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| 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 | 0.0896 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546213.cif |
| 197358 | 2017-06-05 | cif/ Adding structures of 1546213 via cif-deposit CGI script. |
1546213.cif |
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Users of the data should acknowledge the original authors of the
structural data.