Information card for entry 7153051

Structure parameters

• Formula: C13 H13 Cl N2 O
• Calculated formula: C13 H13 Cl N2 O
• SMILES: n12ccccc1[nH+]c(c2)c1ccccc1.[Cl-].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: 6.8922 ± 0.0004 Å
• b: 9.1653 ± 0.0006 Å
• c: 10.6422 ± 0.0006 Å
• α: 74.573 ± 0.005°
• β: 74.634 ± 0.005°
• γ: 71.501 ± 0.005°
• Cell volume: 602.44 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No