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Information card for entry 4027081
Preview
| Coordinates | 4027081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H24 F2 O3 S2 |
|---|---|
| Calculated formula | C28 H24 F2 O3 S2 |
| SMILES | c1ccc(cc1)S(=O)(=O)C[C@H](c1ccc(cc1)F)[C@H](c1ccccc1S(c1ccc(cc1)C)=O)F |
| Title of publication | Stereocontrolled Fluorobenzylation of Vinyl Sulfones and α,β-Unsaturated Esters Mediated by a Remote Sulfinyl Group. Synthesis of Functionalized Enantiomerically Pure Benzylic Fluorides |
| Authors of publication | José Luis García Ruano; José Antonio Fernández-Salas; M. Carmen Maestro |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2893 - 2900 |
| a | 5.488 ± 0.0004 Å |
| b | 15.46 ± 0.001 Å |
| c | 28.8777 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2450.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| 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. |
4027081.cif |
| 178449 | 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 4/02/70. |
4027081.cif |
| 81149 | 2013-04-14 | cif/ Adding structures of 4027081 via cif-deposit CGI script. |
4027081.cif |
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Users of the data should acknowledge the original authors of the
structural data.