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Information card for entry 7128525
Preview
| Coordinates | 7128525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 N2 O3 S |
|---|---|
| Calculated formula | C19 H18 N2 O3 S |
| SMILES | S(=O)(=O)(N(C(=O)Cc1c2ncccc2ccc1)C)c1ccc(cc1)C |
| Title of publication | Metal-free C8-H functionalization of quinoline <i>N</i>-oxides with ynamides. |
| Authors of publication | Hu, Weican; Zhang, Feiyang; Chen, Chen; Qi, Tianhang; Shen, Yanlong; Qian, Guoying; Rong, Zhouting |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 57 |
| Pages of publication | 6995 - 6998 |
| a | 27.124 ± 0.003 Å |
| b | 7.6958 ± 0.0015 Å |
| c | 16.5624 ± 0.0016 Å |
| α | 90° |
| β | 92.951 ± 0.011° |
| γ | 90° |
| Cell volume | 3452.7 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1497 |
| Residual factor for significantly intense reflections | 0.1076 |
| Weighted residual factors for significantly intense reflections | 0.2587 |
| Weighted residual factors for all reflections included in the refinement | 0.2998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0482 |
| 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 |
|---|---|---|---|
| 268542 (current) | 2021-09-06 | cif/ Updating files of 7128525 Original log message: Adding full bibliography for 7128525.cif. |
7128525.cif |
| 266618 | 2021-06-23 | cif/ Adding structures of 7128525 via cif-deposit CGI script. |
7128525.cif |
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Users of the data should acknowledge the original authors of the
structural data.