Information card for entry 2312788

Structure parameters

• Chemical name: 2,2-Bis(4-methoxyphenyl)-1-thiaspiro[2.5]octane
• Formula: C21 H24 O2 S
• Calculated formula: C21 H24 O2 S
• SMILES: S1C(C21CCCCC2)(c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
• Authors of publication: Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 238 - 245
• a: 10.6815 ± 0.0002 Å
• b: 8.3698 ± 0.0001 Å
• c: 21.012 ± 0.0003 Å
• α: 90°
• β: 103.564 ± 0.0008°
• γ: 90°
• Cell volume: 1826.12 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes