Information card for entry 7246950

Structure parameters

• Formula: C23 H16 F N O
• Calculated formula: C23 H16 F N O
• SMILES: Fc1ccc(CCc2cc3c4cnc5c(cccc5)c4oc3cc2)cc1
• Title of publication: A phosphine free, inorganic base free, one-pot tandem Mizoroki–Heck olefination/direct arylation/hydrogenation sequence, to give multicyclic alkylated heteroarenes
• Authors of publication: Kehoe, Roberta A.; Light, Mark E.; Jones, David J.; McGlacken, Gerard P.
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 5654 - 5660
• a: 12.4459 ± 0.0002 Å
• b: 27.609 ± 0.0004 Å
• c: 4.7734 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.23 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No