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Information card for entry 4026038
Preview
| Coordinates | 4026038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H23 N O3 S |
|---|---|
| Calculated formula | C28 H23 N O3 S |
| SMILES | S(=O)(=O)(c1ccccc1)C(=C\C(=O)N(c1ccccc1)Cc1ccccc1)\c1ccccc1 |
| Title of publication | Palladium-Catalyzed Conjugate Addition to Electron-Deficient Alkynes with Benzenesulfinic Acid Derived from 1,2-Bis(phenylsulfonyl)ethane: Selective Synthesis of (E)-Vinyl Sulfones |
| Authors of publication | Ren-Jie Song; Yu Liu; Yan-Yun Liu; Jin-Heng Li |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1001 - 1004 |
| a | 10.574 ± 0.004 Å |
| b | 17.64 ± 0.007 Å |
| c | 12.926 ± 0.005 Å |
| α | 90° |
| β | 91.566 ± 0.008° |
| γ | 90° |
| Cell volume | 2410.1 ± 1.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1273 |
| Residual factor for significantly intense reflections | 0.1114 |
| Weighted residual factors for significantly intense reflections | 0.2208 |
| Weighted residual factors for all reflections included in the refinement | 0.2286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.333 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026038.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026038.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026038.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026038.cif |
| 37447 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026038 via cif-deposit CGI script. |
4026038.cif |
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Users of the data should acknowledge the original authors of the
structural data.