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Information card for entry 7246475
Preview
| Coordinates | 7246475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H8 I N S |
|---|---|
| Calculated formula | C6 H8 I N S |
| SMILES | CSc1cccc[nH+]1.[I-] |
| Title of publication | Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives. |
| Authors of publication | Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 15 |
| Pages of publication | 10599 - 10603 |
| a | 6.9824 ± 0.0009 Å |
| b | 15.4554 ± 0.0019 Å |
| c | 7.8105 ± 0.0011 Å |
| α | 90° |
| β | 91.042 ± 0.007° |
| γ | 90° |
| Cell volume | 842.74 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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 |
|---|---|---|---|
| 283508 (current) | 2023-05-05 | cif/ Updating files of 7246469, 7246470, 7246471, 7246472, 7246473, 7246474, 7246475 Original log message: Adding full bibliography for 7246469--7246475.cif. |
7246475.cif |
| 281953 | 2023-03-21 | cif/ Adding structures of 7246469, 7246470, 7246471, 7246472, 7246473, 7246474, 7246475 via cif-deposit CGI script. |
7246475.cif |
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Users of the data should acknowledge the original authors of the
structural data.