Information card for entry 1506962

Structure parameters

• Formula: C11 H18 O3 S2
• Calculated formula: C11 H18 O3 S2
• SMILES: S1C2(SCCC1)[C@@H](O[C@](CC2)(C=O)C)OC
• Title of publication: Stereocontrolled construction of either stereoisomer of 12-oxatricyclo[6.3.1.0(2,7)]dodecanes using Prins-pinacol reactions.
• Authors of publication: Overman, Larry E.; Velthuisen, Emile J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3853 - 3856
• a: 14.0471 ± 0.0006 Å
• b: 7.9277 ± 0.0003 Å
• c: 11.5877 ± 0.0005 Å
• α: 90°
• β: 102.849 ± 0.001°
• γ: 90°
• Cell volume: 1258.11 ± 0.09 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No