Information card for entry 4125253

Structure parameters

• Formula: C23 H22 N2 O
• Calculated formula: C23 H22 N2 O
• SMILES: O=C(NCC/C=C(c1ccc(C)cc1)/c1ccccc1)c1ncccc1
• Title of publication: Palladium(II)-Catalyzed Regioselective syn-Hydroarylation of Disubstituted Alkynes Using a Removable Directing Group.
• Authors of publication: Liu, Zhen; Derosa, Joseph; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 13076 - 13081
• a: 9.5297 ± 0.0005 Å
• b: 9.8101 ± 0.0007 Å
• c: 9.8488 ± 0.0006 Å
• α: 79.725 ± 0.002°
• β: 84.919 ± 0.002°
• γ: 89.558 ± 0.002°
• Cell volume: 902.38 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No