Information card for entry 7225945

Structure parameters

• Formula: C9 H11 Br N2
• Calculated formula: C9 H11 Br N2
• SMILES: [Br-].Nc1[n+](CC#C)cc(cc1)C
• Title of publication: Rapid, metal-free and aqueous synthesis of imidazo[1,2-a]pyridine under ambient conditions
• Authors of publication: Chapman, Michael R.; Kwan, Maria H. T.; King, Georgina E.; Kyffin, Benjamin A.; Blacker, A. John; Willans, Charlotte E.; Nguyen, Bao N.
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4623
• a: 7.4282 ± 0.0007 Å
• b: 14.952 ± 0.0014 Å
• c: 8.9188 ± 0.0007 Å
• α: 90°
• β: 94.547 ± 0.009°
• γ: 90°
• Cell volume: 987.46 ± 0.15 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No