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Information card for entry 1553218
Preview
| Coordinates | 1553218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N O2 S |
|---|---|
| Calculated formula | C25 H27 N O2 S |
| SMILES | S(=O)(=O)(C(CN(Cc1ccccc1)Cc1ccccc1)/C=C/c1ccccc1)C |
| Title of publication | Palladium-catalysed coupling reaction of aminals with N-sulfonyl hydrazones to give allylic sulfones |
| Authors of publication | Li, Jiawen; Qin, Guiping; Liu, Yang; Huang, Hanmin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 259 |
| a | 8.6446 ± 0.0011 Å |
| b | 10.8046 ± 0.0015 Å |
| c | 24.326 ± 0.003 Å |
| α | 90° |
| β | 99.922 ± 0.002° |
| γ | 90° |
| Cell volume | 2238.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553218.cif |
| 233713 | 2019-11-23 | cif/ Adding structures of 1553218 via cif-deposit CGI script. |
1553218.cif |
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Users of the data should acknowledge the original authors of the
structural data.