Information card for entry 1574293

Structure parameters

• Formula: C25 H22 O2 S
• Calculated formula: C25 H22 O2 S
• SMILES: S1(=O)C2(CC(C1(C)c1ccccc1)(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: 9.639 ± 0.003 Å
• b: 9.825 ± 0.003 Å
• c: 11.34 ± 0.003 Å
• α: 89.784 ± 0.007°
• β: 66.003 ± 0.016°
• γ: 85.593 ± 0.008°
• Cell volume: 977.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No