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Information card for entry 4123156
Preview
| Coordinates | 4123156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (3S,5S)-tert-butyl 3-((4-bromophenyl)carbamoyl)-5-ethoxyisoxazolidine-2-carboxylate |
|---|---|
| Chemical name | (3S,5S)-tert-butyl 3-((4-bromophenyl)carbamoyl)-5-ethoxyisoxazolidine-2-carboxylate |
| Formula | C17 H23 Br N2 O5 |
| Calculated formula | C17 H23 Br N2 O5 |
| SMILES | Brc1ccc(NC(=O)[C@H]2N(O[C@H](OCC)C2)C(=O)OC(C)(C)C)cc1 |
| Title of publication | KAHA Ligations That Form Aspartyl Aldehyde Residues as Synthetic Handles for Protein Modification and Purification. |
| Authors of publication | Murar, Claudia E.; Thuaud, Frédéric; Bode, Jeffrey W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141215094849001 |
| a | 5.6349 ± 0.0007 Å |
| b | 12.3583 ± 0.0015 Å |
| c | 15.003 ± 0.002 Å |
| α | 113.201 ± 0.004° |
| β | 93.127 ± 0.004° |
| γ | 99.011 ± 0.004° |
| Cell volume | 940.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123156.cif |
| 179033 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123156.cif |
| 128947 | 2014-12-21 | cif/ Adding structures of 4123156 via cif-deposit CGI script. |
4123156.cif |
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Users of the data should acknowledge the original authors of the
structural data.