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Information card for entry 2011528
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| Coordinates | 2011528.cif |
|---|---|
| Structure factors | 2011528.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H22 O2 S2 |
|---|---|
| Calculated formula | C19 H22 O2 S2 |
| SMILES | S([C@H](S[C@@H]1OCCCC1)[C@@H](O)c1ccccc1)c1ccccc1 |
| Title of publication | (1<i>S</i>,2<i>R</i>,2'<i>S</i>)- and (1<i>S</i>,2<i>S</i>,2'<i>S</i>)-1-phenyl-2-phenylthio-2-(tetrahydropyran-2'-ylthio)ethanol diastereoisomers at 193K |
| Authors of publication | Kansikas, Jarno; Sipilä, Kaija |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 11 |
| Pages of publication | 1383 - 1385 |
| a | 5.317 ± 0.0011 Å |
| b | 16.642 ± 0.003 Å |
| c | 19.998 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1769.5 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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