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Information card for entry 7213518
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| Coordinates | 7213518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1S,2S)-2-phenyl-1,3-dithiane-1-oxide |
|---|---|
| Formula | C10 H12 O S2 |
| Calculated formula | C10 H12 O S2 |
| SMILES | S1(=O)[C@H](SCCC1)c1ccccc1 |
| Title of publication | Dioxygenase-catalysed mono-, di- and tri-oxygenation of dialkyl sulfides and thioacetals: chemoenzymatic synthesis of enantiopure cis-diol sulfoxides |
| Authors of publication | Derek R. Boyd; Narain D. Sharma; Simon A. Haughey; John F. Malone; Alistair W. T. King; Brian T. McMurray; André Alves-Areias; Christopher C. R. Allen; Robert Holt; Howard Dalton |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 24 |
| Pages of publication | 3288 - 3296 |
| a | 5.6341 ± 0.0017 Å |
| b | 10.142 ± 0.004 Å |
| c | 18.013 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1029.3 ± 0.6 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7213518.cif |
| 180466 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213518.cif |
| 96331 | 2014-01-29 | cif/ Adding structures of 7213518, 7213519, 7213520, 7213521 via cif-deposit CGI script. |
7213518.cif |
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Users of the data should acknowledge the original authors of the
structural data.