Information card for entry 4123304

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: O=C(N1[C@]2(c3c(cccc3c3c2cccc3)C1)C)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: 8.6543 ± 0.0005 Å
• b: 14.3664 ± 0.001 Å
• c: 10.7483 ± 0.0007 Å
• α: 90°
• β: 90.845 ± 0.006°
• γ: 90°
• Cell volume: 1336.2 ± 0.15 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No