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Information card for entry 1557295
Preview
| Coordinates | 1557295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Boc-Tyr(Tet)-OMe |
|---|---|
| Formula | C17 H21 N5 O5 |
| Calculated formula | C17 H21 N5 O5 |
| SMILES | O(c1nncnn1)c1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC |
| Title of publication | 3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines |
| Authors of publication | Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 3042 - 3047 |
| a | 32.663 ± 0.002 Å |
| b | 5.161 ± 0.0002 Å |
| c | 11.0162 ± 0.0006 Å |
| α | 90° |
| β | 94.704 ± 0.005° |
| γ | 90° |
| Cell volume | 1850.79 ± 0.17 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257409 (current) | 2020-10-06 | cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif. |
1557295.cif |
| 250253 | 2020-04-05 | cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif. |
1557295.cif |
| 248019 | 2020-02-11 | cif/ Adding structures of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 via cif-deposit CGI script. |
1557295.cif |
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Users of the data should acknowledge the original authors of the
structural data.