Information card for entry 4119500

Structure parameters

• Formula: C22 H18 I N O
• Calculated formula: C22 H18 I N O
• SMILES: Ic1ccc2c(c1)[C@H]([C@@H](N(C2=O)C)c1ccccc1)c1ccccc1.Ic1ccc2c(c1)[C@@H]([C@H](N(C2=O)C)c1ccccc1)c1ccccc1
• Title of publication: Re/Mg Bimetallic Tandem Catalysis for [4+2] Annulation of Benzamides and Alkynes via C-H/N-H Functionalization
• Authors of publication: Qiuzheng Tang; Dexin Xia; Xiqing Jin; Qing Zhang; Xiao-Qiang Sun; Congyang Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4628 - 4631
• a: 16.564 ± 0.003 Å
• b: 7.2675 ± 0.0015 Å
• c: 16.904 ± 0.003 Å
• α: 90°
• β: 114.72 ± 0.03°
• γ: 90°
• Cell volume: 1848.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No