Information card for entry 1567945

Structure parameters

• Formula: C22 H22 O3
• Calculated formula: C22 H22 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: 17.2159 ± 0.0002 Å
• b: 10.1372 ± 0.0001 Å
• c: 20.2267 ± 0.0002 Å
• α: 90°
• β: 110.546 ± 0.001°
• γ: 90°
• Cell volume: 3305.44 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No