Information card for entry 1574291

Structure parameters

• Formula: C30 H22 O2 S
• Calculated formula: C30 H22 O2 S
• SMILES: S1C2(CC(C31c1ccccc1Oc1c3cccc1)(C2)C(=O)c1ccccc1)c1ccccc1
• Title of publication: (3 + 2)-Cycloaddition of bicyclobutanes and thioketones: access to 2-thiabicyclo[2.1.1]hexanes without the use of catalysts or light
• Authors of publication: Knyazev, Daniil A.; George, Malini; Werz, Daniel B.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8588 - 8593
• a: 9.9735 ± 0.0015 Å
• b: 6.9462 ± 0.0016 Å
• c: 31.359 ± 0.007 Å
• α: 90°
• β: 97.373 ± 0.007°
• γ: 90°
• Cell volume: 2154.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No