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Information card for entry 7152094
Preview
| Coordinates | 7152094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 O6 S2 |
|---|---|
| Calculated formula | C24 H22 O6 S2 |
| SMILES | S(=O)(=O)(C(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1)C(=C)C(=O)OC)c1ccccc1 |
| Title of publication | Enantioselective organocatalytic asymmetric allylic alkylation. Bis(phenylsulfonyl)methane addition to MBH carbonates. |
| Authors of publication | Companyó, Xavier; Valero, Guillem; Ceban, Victor; Calvet, Teresa; Font-Bardía, Mercé; Moyano, Albert; Rios, Ramon |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 23 |
| Pages of publication | 7986 - 7989 |
| a | 5.919 ± 0.003 Å |
| b | 14.531 ± 0.005 Å |
| c | 25.735 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2213.4 ± 1.7 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0965 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1815 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152094.cif |
| 180306 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152094.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152094.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152094.cif |
| 31381 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7152094 via cif-deposit CGI script. |
7152094.cif |
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Users of the data should acknowledge the original authors of the
structural data.