Information card for entry 1502042

Structure parameters

• Formula: C19 H21 Br O S
• Calculated formula: C19 H21 Br O S
• SMILES: Brc1ccc2O[C@H]([C@@H](SCc3ccccc3)Cc2c1)CCC.Brc1ccc2O[C@@H]([C@H](SCc3ccccc3)Cc2c1)CCC
• 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: 5.8183 ± 0.0009 Å
• b: 11.251 ± 0.0015 Å
• c: 14.411 ± 0.002 Å
• α: 72.27 ± 0.007°
• β: 82.26 ± 0.008°
• γ: 76.86 ± 0.007°
• Cell volume: 872.9 ± 0.2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No