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Information card for entry 4033611
Preview
| Coordinates | 4033611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 N2 O3 S |
|---|---|
| Calculated formula | C27 H24 N2 O3 S |
| SMILES | S(=O)(=O)(NN1[C@H](c2c(O[C@@H]1c1ccccc1)cccc2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(NN1[C@@H](c2c(O[C@H]1c1ccccc1)cccc2)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Lewis Acid Catalyzed [4 + 2] Cycloaddition of <i>N</i>-Tosylhydrazones with <i>ortho</i>-Quinone Methides. |
| Authors of publication | Wang, Chun-Ying; Han, Jia-Bin; Wang, Long; Tang, Xiang-Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 21 |
| Pages of publication | 14258 - 14269 |
| a | 9.1662 ± 0.0002 Å |
| b | 11.1972 ± 0.0002 Å |
| c | 13.268 ± 0.0002 Å |
| α | 109.332 ± 0.002° |
| β | 95.505 ± 0.001° |
| γ | 113.013 ± 0.002° |
| Cell volume | 1142.22 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033611.cif |
| 223222 | 2019-11-04 | cif/ Updating files of 4033611 Original log message: Adding full bibliography for 4033611.cif. |
4033611.cif |
| 219603 | 2019-10-28 | cif/ Adding structures of 4033611 via cif-deposit CGI script. |
4033611.cif |
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Users of the data should acknowledge the original authors of the
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