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Information card for entry 1562553
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| Coordinates | 1562553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(1,3,2-benzodioxaborole)5-bromo-N-methylindole |
|---|---|
| Formula | C15 H11 B Br N O2 |
| Calculated formula | C15 H11 B Br N O2 |
| SMILES | Brc1cc2c(n(cc2B2Oc3c(O2)cccc3)C)cc1 |
| Title of publication | Zinc catalysed electrophilic C-H borylation of heteroarenes |
| Authors of publication | Grundy, Matthew; Yuan, Kang; Nichol, Gary Stephen; Ingleson, Michael James |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 11.8776 ± 0.0006 Å |
| b | 4.6452 ± 0.0002 Å |
| c | 12.931 ± 0.0006 Å |
| α | 90° |
| β | 113.246 ± 0.006° |
| γ | 90° |
| Cell volume | 655.53 ± 0.06 Å3 |
| Cell temperature | 119.99 ± 0.11 K |
| Ambient diffraction temperature | 119.99 ± 0.11 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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 |
|---|---|---|---|
| 265202 (current) | 2021-05-14 | cif/ Adding structures of 1562552, 1562553, 1562554 via cif-deposit CGI script. |
1562553.cif |
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Users of the data should acknowledge the original authors of the
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