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Information card for entry 1543824
Preview
Coordinates | 1543824.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H9 Br I N O2 |
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Calculated formula | C14 H9 Br I N O2 |
SMILES | Brc1ccc(cc1)C(=O)C(=O)c1ccc(c(c1)I)N |
Title of publication | Iodine-Promoted Oxidative Cross-Coupling of Unprotected Anilines with Methyl Ketones: A Site-Selective Direct C-H Bond Functionalization to C4-Dicarbonylation of Anilines. |
Authors of publication | Wu, Xia; Gao, Qinghe; Geng, Xiao; Zhang, Jingjing; Wu, Yan-Dong; Wu, An-Xin |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 10 |
Pages of publication | 2507 - 2510 |
a | 8.4169 ± 0.0015 Å |
b | 13.403 ± 0.002 Å |
c | 13.054 ± 0.002 Å |
α | 90° |
β | 107.974 ± 0.002° |
γ | 90° |
Cell volume | 1400.8 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0573 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0936 |
Weighted residual factors for all reflections included in the refinement | 0.1082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
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/1543824.html
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