Information card for entry 1549882

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O=C(Nc1cccc2cccnc12)CCCc1ccc(O)cc1
• Title of publication: Palladium(ii)-catalyzed γ-selective hydroarylation of alkenyl carbonyl compounds with arylboronic acids.
• Authors of publication: Matsuura, Rei; Jankins, Tanner C.; Hill, David E.; Yang, Kin S.; Gallego, Gary M.; Yang, Shouliang; He, Mingying; Wang, Fen; Marsters, Rohan P.; McAlpine, Indrawan; Engle, Keary M.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 44
• Pages of publication: 8363 - 8368
• a: 11.2477 ± 0.0004 Å
• b: 15.3784 ± 0.0005 Å
• c: 9.6298 ± 0.0003 Å
• α: 90°
• β: 114.204 ± 0.001°
• γ: 90°
• Cell volume: 1519.25 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0368
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No