Information card for entry 2011606

Structure parameters

• Chemical name: 2,2,4,4-Tetramethyl-1,5-diphenyl-6,7,8-trioxa-3-thiabicyclo[3.2.1]octane
• Formula: C20 H22 O3 S
• Calculated formula: C20 H22 O3 S
• SMILES: S1C([C@@]2(OO[C@@](O2)(C1(C)C)c1ccccc1)c1ccccc1)(C)C
• Title of publication: 2,2,4,4-Tetramethyl-1,5-diphenyl-6,7,8-trioxa-3-thiabicyclo[3.2.1]octane
• Authors of publication: Cuthbertson, Eric; Frampton, Christopher S.; MacNicol, David D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1510 - 1511
• a: 6.0507 ± 0.0005 Å
• b: 9.657 ± 0.0009 Å
• c: 15.4541 ± 0.0014 Å
• α: 82.093 ± 0.008°
• β: 78.738 ± 0.006°
• γ: 75.898 ± 0.005°
• Cell volume: 855.08 ± 0.13 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes