Information card for entry 1567946

Structure parameters

• Formula: C31 H29 N O3
• Calculated formula: C31 H29 N O3
• 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: 15.9276 ± 0.0003 Å
• b: 5.55609 ± 0.00009 Å
• c: 27.3254 ± 0.0005 Å
• α: 90°
• β: 98.7546 ± 0.0018°
• γ: 90°
• Cell volume: 2389.99 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No