Information card for entry 7153052

Structure parameters

• Formula: C13 H15 Cl N2 O2
• Calculated formula: C13 H15 Cl N2 O2
• SMILES: [n+]12ccccc1[nH]cc2c1ccccc1.[Cl-].O.O
• 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: 11.2615 ± 0.0009 Å
• b: 7.2071 ± 0.0006 Å
• c: 16.8121 ± 0.0015 Å
• α: 90°
• β: 101.751 ± 0.008°
• γ: 90°
• Cell volume: 1335.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No