Information card for entry 7246956

Structure parameters

• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: C(C)(C)(C)OC(=O)CCc1ccc2c(c1)c1c(c3c(cccc3)nc1)o2
• 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: 19.3497 ± 0.0007 Å
• b: 7.1784 ± 0.0002 Å
• c: 12.8947 ± 0.0005 Å
• α: 90°
• β: 103.665 ± 0.004°
• γ: 90°
• Cell volume: 1740.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No