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Information card for entry 1546469
Preview
| Coordinates | 1546469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 B N O3 |
|---|---|
| Calculated formula | C17 H18 B N O3 |
| SMILES | c12ccccc1C=N(C(C)(C)C)=[O][B]12Oc2ccccc2O1 |
| Title of publication | Boronic Acid Mediated Coupling of Catechols and N-Hydroxylamines: A Bioorthogonal Reaction to Label Peptides. |
| Authors of publication | Meadows, Margaret K.; Roesner, Emily K.; Lynch, Vincent M.; James, Tony D.; Anslyn, Eric V. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 3179 - 3182 |
| a | 22.032 ± 0.004 Å |
| b | 6.0534 ± 0.001 Å |
| c | 22.854 ± 0.004 Å |
| α | 90° |
| β | 104.357 ± 0.004° |
| γ | 90° |
| Cell volume | 2952.8 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198409 (current) | 2017-07-05 | cif/ Adding structures of 1546469 via cif-deposit CGI script. |
1546469.cif |
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Users of the data should acknowledge the original authors of the
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