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Information card for entry 7154952
Preview
Coordinates | 7154952.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H12 O3 S |
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Calculated formula | C12 H12 O3 S |
SMILES | [C@@H]1(O)[C@H](O)C(=CC=C1)S(=O)c1ccccc1 |
Title of publication | Chemoenzymatic synthesis of enantiopure hydroxy sulfoxides derived from substituted arenes. |
Authors of publication | Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; Ljubez, Vera; Murphy, Deirdre; Shepherd, Steven D.; Allen, Christopher C. R. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2016 |
Journal volume | 14 |
Journal issue | 9 |
Pages of publication | 2651 - 2664 |
a | 8.108 ± 0.003 Å |
b | 11.284 ± 0.004 Å |
c | 24.513 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2242.7 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0887 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1029 |
Weighted residual factors for all reflections included in the refinement | 0.1196 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7154952.html
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