Information card for entry 1502043

Structure parameters

• Formula: C14 H20 O2 S
• Calculated formula: C14 H20 O2 S
• SMILES: S([C@@H]1[C@@H](OCCC1)CCCO)c1ccccc1.S([C@H]1[C@H](OCCC1)CCCO)c1ccccc1
• 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: 12.116 ± 0.002 Å
• b: 6.5574 ± 0.0013 Å
• c: 17.062 ± 0.003 Å
• α: 90°
• β: 104.09 ± 0.03°
• γ: 90°
• Cell volume: 1314.8 ± 0.4 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: 0.0683
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No