Information card for entry 7246955

Structure parameters

• Formula: C24 H18 F N O
• Calculated formula: C24 H18 F N O
• SMILES: c1(ccc(cc1)CCc1cc2c(cc1)ncc1c2oc2c1cc(cc2)C)F
• 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: 5.6809 ± 0.0002 Å
• b: 13.8095 ± 0.0005 Å
• c: 21.8999 ± 0.0009 Å
• α: 90°
• β: 91.229 ± 0.003°
• γ: 90°
• Cell volume: 1717.66 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.4312
• Weighted residual factors for all reflections included in the refinement: 0.4329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No