Information card for entry 1557735

Structure parameters

• Common name: 1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
• Formula: C19 H22 O2 S2
• Calculated formula: C19 O2 S2
• SMILES: S([C@@H](S[C@H]1OCCCC1)[C@@H](O)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Crystal Structure of Intramolecularly Hydrogen-Bonded 1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
• Authors of publication: Kansikas, Jarno; Sipila, Kaija; Hase, Tapio
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 1147 - 1152
• a: 5.402 ± 0.003 Å
• b: 16.807 ± 0.005 Å
• c: 19.814 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.9 ± 1.3 ų
• Ambient diffraction temperature: 293 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: 0.1199
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No