Information card for entry 4121801

Structure parameters

• Formula: C26 H25 N O
• Calculated formula: C26 H25 N O
• SMILES: O=C(NCc1ccccc1)/C=C/c1c(C(/C=C/c2ccccc2)C)cccc1
• Title of publication: Allylic Carbon-Carbon Double Bond Directed Pd-Catalyzed Oxidative ortho-Olefination of Arenes
• Authors of publication: Gandeepan, Parthasarathy; Cheng, Chien-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 13
• Pages of publication: 5738 - 5741
• a: 8 ± 2 Å
• b: 12.648 Å
• c: 19.339 Å
• α: 80.57°
• β: 80.56°
• γ: 89.89°
• Cell volume: 1904 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1256
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2897
• Weighted residual factors for all reflections included in the refinement: 0.3079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4117756
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No