Information card for entry 4131593

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: o1c(nc2c1cccc2)C(=C\c1ccccc1)\c1ccccc1
• 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: 11.4352 ± 0.0003 Å
• b: 5.89377 ± 0.00016 Å
• c: 23.7233 ± 0.0008 Å
• α: 90°
• β: 103.54 ± 0.003°
• γ: 90°
• Cell volume: 1554.43 ± 0.08 ų
• Cell temperature: 293.52 ± 0.1 K
• Ambient diffraction temperature: 293.52 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No