Information card for entry 4038278

Structure parameters

• Formula: C21 H12 Cl2 O S2
• Calculated formula: C21 H12 Cl2 O S2
• Title of publication: Iodonium Ion-Catalyzed Domino Synthesis of <i>Z</i>-Selective α,β-Diphenylthio Enones from Easily Accessible Secondary Alcohols.
• Authors of publication: Sundaravelu, Nallappan; Guha, Somraj; Sekar, Govindasamy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 9
• Pages of publication: 5895 - 5906
• a: 8.2801 ± 0.0003 Å
• b: 10.9055 ± 0.0004 Å
• c: 11.3166 ± 0.0003 Å
• α: 72.0273 ± 0.0013°
• β: 79.5744 ± 0.0013°
• γ: 77.9792 ± 0.0013°
• Cell volume: 943.19 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No