Information card for entry 2011529

Structure parameters

• Formula: C19 H22 O2 S2
• Calculated formula: C19 H22 O2 S2
• SMILES: S([C@@H](S[C@@H]1OCCCC1)[C@@H](O)c1ccccc1)c1ccccc1.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: 16.699 ± 0.003 Å
• b: 18.507 ± 0.004 Å
• c: 5.615 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.3 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes