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Information card for entry 7246473
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| Coordinates | 7246473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 I3 N2 O2 |
|---|---|
| Calculated formula | C12 H13 I3 N2 O2 |
| SMILES | Cn1cccc(c1I)=O.C[n+]1cccc(c1I)O.[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 | 8.2027 ± 0.0003 Å |
| b | 13.5124 ± 0.0004 Å |
| c | 14.3668 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1592.39 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections included in the refinement | 0.0557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| 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. |
7246473.cif |
| 281953 | 2023-03-21 | cif/ Adding structures of 7246469, 7246470, 7246471, 7246472, 7246473, 7246474, 7246475 via cif-deposit CGI script. |
7246473.cif |
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Users of the data should acknowledge the original authors of the
structural data.