Information card for entry 4025419

Structure parameters

• Formula: C17 H17 Cl O3 S
• Calculated formula: C17 H17 Cl O3 S
• SMILES: Clc1ccc(S(=O)[C@@H]2[C@H](OCC2)c2ccc(OC)cc2)cc1.Clc1ccc(S(=O)[C@H]2[C@@H](OCC2)c2ccc(OC)cc2)cc1
• Title of publication: Diastereoselective Synthesis of Tetrahydrofurans from Aryl 3-Chloropropylsulfoxides and Aldehydes
• Authors of publication: Zofia Komsta; Michał Barbasiewicz; Mieczysław Mąkosza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3251 - 3259
• a: 7.1534 ± 0.0002 Å
• b: 12.513 ± 0.0004 Å
• c: 17.5939 ± 0.0006 Å
• α: 90°
• β: 92.533 ± 0.003°
• γ: 90°
• Cell volume: 1573.3 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No