Information card for entry 7123255

Structure parameters

• Formula: C16 H9 N O2
• Calculated formula: C16 H9 N O2
• Title of publication: Visible-Light-Driven Copper-Catalyzed Aerobic Oxidative Cascade Cyclization of N-Tosylhydrazones and Terminal Alkynes: Regioselective Synthesis of 3-Arylcoumarins
• Authors of publication: Ragupathi, Ayyakkannu; Sagadevan, Arunachalam; Charpe, Vaibhav Pramod; Lin, Chun-Cheng; Hwu, Jih Ru; Hwang, Kuo Chu
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.795 ± 0.007 Å
• b: 7.246 ± 0.004 Å
• c: 12.168 ± 0.006 Å
• α: 90°
• β: 105.255 ± 0.011°
• γ: 90°
• Cell volume: 1173.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1394
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No