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Information card for entry 4032172
Preview
| Coordinates | 4032172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 Cl O2 S Se |
|---|---|
| Calculated formula | C19 H21 Cl O2 S Se |
| SMILES | [Se](c1ccccc1)/C(=C/S(=O)(=O)c1ccc(cc1)C)CCCCCl |
| Title of publication | Copper-Catalyzed Three Component Regio- and Stereospecific Selenosulfonation of Alkynes: Synthesis of (E)-β-Selenovinyl Sulfones. |
| Authors of publication | Liu, Yang; Zheng, Guangfan; Zhang, Qian; Li, Yan; Zhang, Qian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 4 |
| Pages of publication | 2269 - 2275 |
| a | 7.317 Å |
| b | 8.14 Å |
| c | 18.413 Å |
| α | 86.1° |
| β | 80.49° |
| γ | 64.64° |
| Cell volume | 977.378 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.2012 |
| Weighted residual factors for all reflections included in the refinement | 0.2497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4032172.cif |
| 193570 | 2017-03-04 | cif/ Updating files of 4032171, 4032172 Original log message: Adding full bibliography for 4032171--4032172.cif. |
4032172.cif |
| 191837 | 2017-02-07 | cif/ Adding structures of 4032172 via cif-deposit CGI script. |
4032172.cif |
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Users of the data should acknowledge the original authors of the
structural data.