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Information card for entry 7226018
Preview
| Coordinates | 7226018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 Br N2 O |
|---|---|
| Calculated formula | C16 H11 Br N2 O |
| SMILES | Brc1ccc(NC(=O)c2ccccc2)c2ncccc12 |
| Title of publication | PhI(OAc)2 Oxidative C5 Halogenation of Quinolines Using Copper Halides Under Mild Conditions |
| Authors of publication | Liu, Xingxing; Wu, Zhaoyang; Luo, Xinliang; He, Yongqin; zhou, xiaoqiang; Fan, Yuxing; Huang, Guosheng |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 27.1928 ± 0.0012 Å |
| b | 8.0801 ± 0.0003 Å |
| c | 25.7427 ± 0.0009 Å |
| α | 90° |
| β | 106.876 ± 0.004° |
| γ | 90° |
| Cell volume | 5412.6 ± 0.4 Å3 |
| Cell temperature | 291.73 ± 0.1 K |
| Ambient diffraction temperature | 291.73 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1059 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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 |
|---|---|---|---|
| 184643 (current) | 2016-07-23 | cif/ Adding structures of 7226018 via cif-deposit CGI script. |
7226018.cif |
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Users of the data should acknowledge the original authors of the
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