Information card for entry 4028675

Structure parameters

• Formula: C19 H18 Br Cl N2
• Calculated formula: C19 H18 Br Cl N2
• SMILES: Brc1ccc(c2c(Cl)c3c(nc2NC(C)(C)C)cccc3)cc1
• Title of publication: Palladium-Catalyzed Intermolecular Aerobic Oxidative Cyclization of 2-Ethynylanilines with Isocyanides: Regioselective Synthesis of 4-Halo-2-aminoquinolines
• Authors of publication: Bifu Liu; Hanling Gao; Yue Yu; Wanqing Wu; Huanfeng Jiang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10319 - 10328
• a: 20.32 ± 0.003 Å
• b: 20.32 ± 0.003 Å
• c: 8.7899 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3629.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No