Information card for entry 4119499

Structure parameters

• Formula: C22 H19 N O
• Calculated formula: C22 H19 N O
• SMILES: O=C1N([C@@H]([C@@H](c2c1cccc2)c1ccccc1)c1ccccc1)C.O=C1N([C@H]([C@H](c2c1cccc2)c1ccccc1)c1ccccc1)C
• 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: 8.775 ± 0.002 Å
• b: 19.559 ± 0.004 Å
• c: 10.284 ± 0.003 Å
• α: 90°
• β: 109.567 ± 0.004°
• γ: 90°
• Cell volume: 1663.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No