Information card for entry 7158824

Structure parameters

• Formula: C91.537 H92 N4 O16 S8
• Calculated formula: C91.537 H92 N4 O16 S8
• 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: 14.9969 ± 0.0002 Å
• b: 15.45226 ± 0.00017 Å
• c: 19.0015 ± 0.0002 Å
• α: 88.0358 ± 0.0009°
• β: 84.5699 ± 0.001°
• γ: 88.8661 ± 0.001°
• Cell volume: 4380.39 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No