Information card for entry 1529855

Structure parameters

• Formula: C26 H18 N2 O S
• Calculated formula: C26 H18 N2 O S
• SMILES: s1c(c2nc(c3ccccc3)c(n2c2ccccc2)C(=O)c2ccccc2)ccc1
• 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: 9.919 ± 0.002 Å
• b: 19.032 ± 0.004 Å
• c: 11.221 ± 0.002 Å
• α: 90°
• β: 102.942 ± 0.005°
• γ: 90°
• Cell volume: 2064.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0993
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No