Information card for entry 2006844

Structure parameters

• Chemical name: Endo,endo-2,5-bis(phenylsulfenyl)-9-oxabicyclo[4.2.1]nonane
• Formula: C20 H22 O S2
• Calculated formula: C20 H22 O S2
• SMILES: c1ccc(cc1)S[C@@H]1CC[C@@H]([C@H]2O[C@@H]1CC2)Sc1ccccc1
• Title of publication: Three 2,5-Disubstituted 9-Oxabicyclo[4.2.1]nonanes. Transannular O-Heterocyclization Products of Cycloocta-1,5-diene
• Authors of publication: Hegemann, Klaus; Haufe, Günter; Fröhlich, Roland; Zippel, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1889 - 1892
• a: 12.433 ± 0.002 Å
• b: 25.248 ± 0.004 Å
• c: 5.59 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1754.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1843
• Weighted residual factors for significantly intense reflections: 0.165
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No