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Information card for entry 1552497
Preview
| Coordinates | 1552497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 B N3 O3 |
|---|---|
| Calculated formula | C16 H16 B N3 O3 |
| SMILES | O[B@@]12N(N=Cc3c2cccc3)C(=O)[C@@H]([NH2]1)Cc1ccc(O)cc1 |
| Title of publication | β-Hydroxy-Stabilized Boron-Nitrogen Heterocycles Enable Rapid and Efficient C-Terminal Protein Modification. |
| Authors of publication | Gu, Han; Ghosh, Saptarshi; Staples, Richard J.; Bane, Susan L. |
| Journal of publication | Bioconjugate chemistry |
| Year of publication | 2019 |
| Journal volume | 30 |
| Journal issue | 10 |
| Pages of publication | 2604 - 2613 |
| a | 5.9545 ± 0.0001 Å |
| b | 4.9627 ± 0.0001 Å |
| c | 25.4669 ± 0.0007 Å |
| α | 90° |
| β | 91.886 ± 0.002° |
| γ | 90° |
| Cell volume | 752.15 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220329 (current) | 2019-10-29 | cif/ Adding structures of 1552497, 1552498, 1552499 via cif-deposit CGI script. |
1552497.cif |
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Users of the data should acknowledge the original authors of the
structural data.