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Information card for entry 7127771
Preview
| Coordinates | 7127771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O4 S |
|---|---|
| Calculated formula | C16 H13 N O4 S |
| SMILES | S1(=O)(=O)Oc2c(C(=N1)CCC(=O)c1ccccc1)cccc2 |
| Title of publication | Ag-Catalyzed ring-opening of tertiary cycloalkanols for C-H functionalization of cyclic aldimines. |
| Authors of publication | Wang, Jingjing; Liu, Xue; Wu, Ziyan; Li, Feng; Zhang, Ming-Liang; Mi, Yiman; Wei, Junhao; Zhou, Yao; Liu, Lantao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | 1506 - 1509 |
| a | 16.556 ± 0.002 Å |
| b | 5.6598 ± 0.0007 Å |
| c | 17.572 ± 0.002 Å |
| α | 90° |
| β | 115.833 ± 0.004° |
| γ | 90° |
| Cell volume | 1482 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1062 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127771.cif |
| 262519 | 2021-03-05 | cif/ Updating files of 7127770, 7127771 Original log message: Adding full bibliography for 7127770--7127771.cif. |
7127771.cif |
| 260499 | 2021-01-05 | cif/ Adding structures of 7127770, 7127771 via cif-deposit CGI script. |
7127771.cif |
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Users of the data should acknowledge the original authors of the
structural data.