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Information card for entry 7111222
Preview
| Coordinates | 7111222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 O S2 |
|---|---|
| Calculated formula | C10 H14 O S2 |
| SMILES | S(SC(C)(C)C)(=O)c1ccccc1 |
| Title of publication | Enzyme-catalysed oxygenation and deoxygenation routes to chiral thiosulfinates |
| Authors of publication | Boyd, Derek R.; Sharma, Narain D.; Kennedy, Martina A.; Shepherd, Steven D.; Malone, John F.; Alves-Areias, André; Holt, Robert; Allenmark, Stig G.; Lemurell (née Andersson), Malin A.; Dalton, Howard; Luckarift, Heather |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 14 |
| Pages of publication | 1452 |
| a | 12.3436 ± 0.0007 Å |
| b | 10.245 ± 0.0006 Å |
| c | 9.2608 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1171.12 ± 0.12 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111222.cif |
| 180226 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12. |
7111222.cif |
| 96363 | 2014-01-29 | cif/ Adding structures of 7111220, 7111221, 7111222 via cif-deposit CGI script. |
7111222.cif |
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Users of the data should acknowledge the original authors of the
structural data.