Information card for entry 7153050

Structure parameters

• Formula: C13 H10 N2
• Calculated formula: C13 H10 N2
• SMILES: n12ccccc1nc(c2)c1ccccc1
• Title of publication: Unprecedented regiochemical control in the formation of aryl[1,2-a]imidazopyridines from alkynyliodonium salts: mechanistic insights.
• Authors of publication: Dixon, Luke I.; Carroll, Michael A.; Gregson, Thomas J.; Ellames, George J.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 35
• Pages of publication: 5877 - 5884
• a: 28.7348 ± 0.0014 Å
• b: 5.8963 ± 0.0002 Å
• c: 23.3995 ± 0.0008 Å
• α: 90°
• β: 90.806 ± 0.003°
• γ: 90°
• Cell volume: 3964.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No