Information card for entry 1553776

Structure parameters

• Formula: C22 H17 I N2
• Calculated formula: C22 H17 I N2
• SMILES: Ic1ccc(cc1)c1nc(n(c1)Cc1ccccc1)c1ccccc1
• Title of publication: Sodium nitrite-promoted aerobic oxidative coupling of aryl methyl ketones with ammonium under metal-free conditions: a facile access to polysubstitution imidazoles
• Authors of publication: Liu, Cheng-Kou; Yang, Zhao; Zeng, Yu; Guo, Kai; Fang, Zheng; Li, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1508
• a: 10.326 ± 0.002 Å
• b: 9.584 ± 0.0019 Å
• c: 19.601 ± 0.004 Å
• α: 90°
• β: 104.43 ± 0.03°
• γ: 90°
• Cell volume: 1878.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1106
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No