Information card for entry 1553187

Structure parameters

• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: n1(c(nc(c1C=O)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Copper-catalyzed oxidative coupling reaction of α,β-unsaturated aldehydes with amidines: synthesis of 1,2,4-trisubstituted-1H-imidazole-5-carbaldehydes
• Authors of publication: Li, Yaxuan; Fu, Yajie; Ren, Chaojie; Tang, Dong; Wu, Ping; Meng, Xu; Chen, Baohua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1632
• a: 8.4582 ± 0.0005 Å
• b: 11.1421 ± 0.0005 Å
• c: 18.5214 ± 0.0012 Å
• α: 90°
• β: 100.439 ± 0.005°
• γ: 90°
• Cell volume: 1716.61 ± 0.17 ų
• Cell temperature: 291.73 ± 0.1 K
• Ambient diffraction temperature: 291.73 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No