Information card for entry 7132688

Structure parameters

• Common name: md_zxj4
• Formula: C23 H18 N2 O
• Calculated formula: C23 H18 N2 O
• SMILES: O=C(c1nc(n(Cc2ccccc2)c1)c1ccccc1)c1ccccc1
• Title of publication: Electrochemical multicomponent [2+2+1] cascade cyclization of enaminones and primary amines towards the synthesis of 4-acylimidazoles.
• Authors of publication: Wang, Mingxu; Gao, Ying; Zhao, Xiao-Jing; Gao, Lu; He, Yonghui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 19
• Pages of publication: 2677 - 2680
• a: 6.2987 ± 0.0004 Å
• b: 7.8754 ± 0.0005 Å
• c: 36.641 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.57 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No