Information card for entry 1502041

Structure parameters

• Formula: C19 H21 Br O S
• Calculated formula: C19 H21 Br O S
• SMILES: Brc1ccc2O[C@@H](Cc2c1)[C@H](CCC)SCc1ccccc1.Brc1ccc2O[C@H](Cc2c1)[C@@H](CCC)SCc1ccccc1
• 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: 5.7147 ± 0.0013 Å
• b: 11.254 ± 0.002 Å
• c: 14.617 ± 0.003 Å
• α: 109.34 ± 0.01°
• β: 93.58 ± 0.011°
• γ: 101.96 ± 0.012°
• Cell volume: 859 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No