Information card for entry 7117558

Structure parameters

• Formula: C21 H14 Br F2 N
• Calculated formula: C21 H14 Br F2 N
• SMILES: Brc1ccc(/C=C\N=C(c2ccc(cc2)F)c2ccc(cc2)F)cc1
• Title of publication: Anti-Markovnikov hydroimination of terminal alkynes in gold-catalyzed pyridine construction from ammonia.
• Authors of publication: Wang, Liliang; Kong, Lingbing; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12419 - 12422
• a: 11.1103 ± 0.0004 Å
• b: 19.8612 ± 0.0007 Å
• c: 8.6893 ± 0.0003 Å
• α: 90°
• β: 119.104 ± 0.0015°
• γ: 90°
• Cell volume: 1675.31 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No