Information card for entry 7246952

Structure parameters

• Formula: C20 H16 O
• Calculated formula: C20 H16 O
• SMILES: c12ccccc1c1cccc(c1o2)CCc1ccccc1
• 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: 6.3822 ± 0.0004 Å
• b: 10.211 ± 0.0008 Å
• c: 11.3886 ± 0.0012 Å
• α: 84.533 ± 0.007°
• β: 89.069 ± 0.007°
• γ: 74.931 ± 0.006°
• Cell volume: 713.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.3868
• Weighted residual factors for all reflections included in the refinement: 0.3906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No