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Information card for entry 7111220
Preview
| Coordinates | 7111220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 O S2 |
|---|---|
| Calculated formula | C8 H8 O S2 |
| SMILES | S1(SCc2c(C1)cccc2)=O |
| 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 | 7.7121 ± 0.001 Å |
| b | 4.7053 ± 0.0009 Å |
| c | 11.6358 ± 0.0019 Å |
| α | 90° |
| β | 102.587 ± 0.011° |
| γ | 90° |
| Cell volume | 412.09 ± 0.12 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54178 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. |
7111220.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. |
7111220.cif |
| 96363 | 2014-01-29 | cif/ Adding structures of 7111220, 7111221, 7111222 via cif-deposit CGI script. |
7111220.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.