Information card for entry 1558044

Structure parameters

• Common name: 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
• Formula: C20 H24 O2 S2
• Calculated formula: C20 O2 S2
• SMILES: S([C@@H](S[C@H]1OCCCC1)[C@](O)(C)c1ccccc1)c1ccccc1.S([C@H](S[C@@H]1OCCCC1)[C@@](O)(C)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structure of an Intramolecularly Hydrogen-Bonded 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
• Authors of publication: Kansikas, Jarno; Leskela, Markku; Sipila, Kaija; Hase, Tapio
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 809 - 812
• a: 5.724 ± 0.003 Å
• b: 19.756 ± 0.007 Å
• c: 16.587 ± 0.006 Å
• α: 90°
• β: 96.31 ± 0.03°
• γ: 90°
• Cell volume: 1864.3 ± 1.4 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No