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Information card for entry 1562553
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Coordinates | 1562553.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-(1,3,2-benzodioxaborole)5-bromo-N-methylindole |
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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 |
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The link is: https://www.crystallography.net/1562553.html
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