Information card for entry 1567942

Structure parameters

• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• SMILES: O1CCC[C@@]23O[C@]3(c3c(CC[C@H]12)cc1OCOc1c3)c1ccccc1.O1CCC[C@]23O[C@@]3(c3c(CC[C@@H]12)cc1OCOc1c3)c1ccccc1
• 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: 11.3302 ± 0.0001 Å
• b: 9.304 ± 0.0001 Å
• c: 15.2511 ± 0.0001 Å
• α: 90°
• β: 92.039 ± 0.001°
• γ: 90°
• Cell volume: 1606.69 ± 0.02 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: 0.0384
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No