Information card for entry 4131592

Structure parameters

• Formula: C14 H9 N O
• Calculated formula: C14 H9 N O
• Title of publication: Rhodium/Copper Cocatalyzed Highly trans-Selective 1,2-Diheteroarylation of Alkynes with Azoles via C-H Addition/Oxidative Cross-Coupling: A Combined Experimental and Theoretical Study.
• Authors of publication: Tan, Guangying; Zhu, Lei; Liao, Xingrong; Lan, Yu; You, Jingsong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 44
• Pages of publication: 15724 - 15737
• a: 17.9409 ± 0.0013 Å
• b: 5.0852 ± 0.0004 Å
• c: 23.236 ± 0.0018 Å
• α: 90°
• β: 91.934 ± 0.007°
• γ: 90°
• Cell volume: 2118.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.3121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No