Information card for entry 1529856

Structure parameters

• Formula: C29 H21 Br N2 O
• Calculated formula: C29 H21 Br N2 O
• SMILES: Brc1ccc(n2c(nc(c3ccccc3)c2C(=O)c2ccccc2)c2ccc(cc2)C)cc1
• Title of publication: A Facile FeCl3/I2-Catalyzed Aerobic Oxidative Coupling Reaction: Synthesis of Tetrasubstituted Imidazoles from Amidines and Chalcones.
• Authors of publication: Zhu, Yuelu; Li, Cheng; Zhang, Jidong; She, Mengyao; Sun, Wei; Wan, Kerou; Wang, Yaqi; Yin, Bin; Liu, Ping; Li, Jianli
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3872 - 3875
• a: 9.724 ± 0.003 Å
• b: 11.142 ± 0.003 Å
• c: 12.91 ± 0.004 Å
• α: 98.826 ± 0.005°
• β: 103.604 ± 0.005°
• γ: 112.844 ± 0.005°
• Cell volume: 1205.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No