Information card for entry 4029176

Structure parameters

• Chemical name: (3aS*,4R*,7aS*)-4-(2,5-Dimethoxyphenyl)hexahydro-2H-thieno[3,2-c]pyran
• Formula: C15 H20 O3 S
• Calculated formula: C15 H20 O3 S
• SMILES: [C@@H]1([C@H]2[C@H](CCO1)SCC2)c1c(ccc(c1)OC)OC.[C@H]1([C@@H]2[C@@H](CCO1)SCC2)c1c(ccc(c1)OC)OC
• Title of publication: Tuning the Reactivity of Oxygen/Sulfur by Acidity of the Catalyst in Prins Cyclization: Oxa- versus Thia-Selectivity.
• Authors of publication: Subba Reddy, B. V.; Venkateswarlu, A.; Borkar, Prashant; Yadav, J. S.; Sridhar, B.; Grée, René
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2716 - 2722
• a: 10.4466 ± 0.0011 Å
• b: 9.6937 ± 0.001 Å
• c: 14.9923 ± 0.0016 Å
• α: 90°
• β: 105.916 ± 0.002°
• γ: 90°
• Cell volume: 1460 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No