Information card for entry 7054992

Structure parameters

• Formula: C17 H16 N2
• Calculated formula: C17 H16 N2
• SMILES: N1=C(c2ccccc2)C(=NC1(C)C)c1ccccc1
• Title of publication: A sequential one-pot approach to 1,2,4,5-tetrasubstituted-2H-imidazole synthesis from disubstituted alkynes
• Authors of publication: Boominathan, Siva Senthil Kumar; Chen, Chung-Yu; Huang, Po-Jui; Hou, Ruei-Jhih; Wang, Jeh-Jeng
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 6914
• a: 10.6396 ± 0.0006 Å
• b: 10.6396 ± 0.0006 Å
• c: 13.8377 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.44 ± 0.15 ų
• Cell temperature: 284 ± 2 K
• Ambient diffraction temperature: 284 ± 2 K
• Number of distinct elements: 3
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No