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Information card for entry 4101612
Preview
| Coordinates | 4101612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 O S2 |
|---|---|
| Calculated formula | C12 H12 O S2 |
| SMILES | S1(=O)[C@H](SCCC1)C#Cc1ccccc1 |
| Title of publication | Catalytic asymmetric oxidation of cyclic dithioacetals: highly diastereo- and enantioselective synthesis of the S-oxides by a chiral aluminum(salalen) complex |
| Authors of publication | Fujisaki, Junichi; Matsumoto, Kenji; Matsumoto, Kazuhiro; Katsuki, Tsutomu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 1 |
| Pages of publication | 56 - 61 |
| a | 13.2896 ± 0.0014 Å |
| b | 5.7582 ± 0.0006 Å |
| c | 15.3496 ± 0.0016 Å |
| α | 90° |
| β | 106.088 ± 0.001° |
| γ | 90° |
| Cell volume | 1128.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0186 |
| Residual factor for significantly intense reflections | 0.0184 |
| Weighted residual factors for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.0501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101612.cif |
| 210877 | 2018-09-12 | cif/4/ Updating bibliography in entries 4101612, 4121889. Marking entry 4121889 as a duplicate of entry 4101612. |
4101612.cif |
| 178762 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101612.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101612.cif |
| 52461 | 2012-04-11 | hkl/4 Moving Fobs files to their proper places and adding a few not uploaded by the ADS. |
4101612.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101612.cif |
| 21809 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101612 via cif-deposit CGI script. |
4101612.cif |
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Users of the data should acknowledge the original authors of the
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