Information card for entry 1502045

Structure parameters

• Formula: C20 H26 O3 S
• Calculated formula: C20 H26 O3 S
• SMILES: S(=O)(=O)([C@H]([C@H]1OCCC1)CCCCC)c1cc2ccccc2cc1.S(=O)(=O)([C@@H]([C@@H]1OCCC1)CCCCC)c1cc2ccccc2cc1
• Title of publication: Acid-catalyzed regioselective sulfetherification of alkenols and stereoselective rearrangement of tetrahydrofuran to tetrahydropyran.
• Authors of publication: Wang, Haining; Huang, Deshun; Cheng, Donghao; Li, Lijun; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1650 - 1653
• a: 7.879 ± 0.0016 Å
• b: 20.374 ± 0.004 Å
• c: 11.622 ± 0.002 Å
• α: 90°
• β: 98.79 ± 0.03°
• γ: 90°
• Cell volume: 1843.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0894
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No