Information card for entry 4123303

Structure parameters

• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: O=C(NCc1c(C(=C)c2cc3c(cc2)cccc3)cccc1)C
• Title of publication: Pd-Catalyzed Intramolecular C-N Bond Cleavage, 1,4-Migration, sp(3) C-H Activation, and Heck Reaction: Four Controllable Diverse Pathways Depending on the Judicious Choice of the Base and Ligand.
• Authors of publication: Wang, Min; Zhang, Xiang; Zhuang, Yu-Xuan; Xu, Yun-He; Loh, Teck-Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150115112743003
• a: 9.0641 ± 0.0007 Å
• b: 8.8761 ± 0.0005 Å
• c: 42.95 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3455.5 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No