Information card for entry 4119501

Structure parameters

• Formula: C22 H18 F N O
• Calculated formula: C22 H18 F N O
• SMILES: Fc1cccc2C(=O)N([C@@H]([C@H](c12)c1ccccc1)c1ccccc1)C.Fc1cccc2C(=O)N([C@H]([C@@H](c12)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: 9.2425 ± 0.0018 Å
• b: 10.615 ± 0.002 Å
• c: 17.323 ± 0.004 Å
• α: 90°
• β: 96.45 ± 0.03°
• γ: 90°
• Cell volume: 1688.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No