Information card for entry 7158823

Structure parameters

• Formula: C21 H16 F3 N O S2
• Calculated formula: C21 H16 F3 N O S2
• Title of publication: Magnesium catalyzed [3 + 3] heteroannulation of α-enolic dithioesters with MBH acetate: access to functionalized 3,4-dihydro-2H-thiopyrans
• Authors of publication: Soni, Sonam; Shukla, Gaurav; Singh, Maya Shankar
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 29.2329 ± 0.0006 Å
• b: 29.2329 ± 0.0006 Å
• c: 6.01889 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4454.42 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0765
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No