Information card for entry 1567948

Structure parameters

• Formula: C27 H27 N O3 S
• Calculated formula: C27 H27 N O3 S
• Title of publication: Alkynyl Prins Carbocyclization Cascades for the Synthesis of Linear-Fused Heterocyclic Ring Systems
• Authors of publication: Hernandez, Jackson; Frontier, Alison
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.1762 ± 0.0001 Å
• b: 11.5704 ± 0.0001 Å
• c: 7.9829 ± 0.0001 Å
• α: 90°
• β: 94.522 ± 0.001°
• γ: 90°
• Cell volume: 1121.16 ± 0.019 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No