Information card for entry 7225946

Structure parameters

• Formula: C8 H7 Br N2
• Calculated formula: C8 H7 Br N2
• SMILES: Brc1cn2c(nc(c2)C)cc1
• 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: 3.9883 ± 0.0006 Å
• b: 17.853 ± 0.002 Å
• c: 11.2011 ± 0.0012 Å
• α: 90°
• β: 91.622 ± 0.011°
• γ: 90°
• Cell volume: 797.23 ± 0.17 ų
• Cell temperature: 120.01 ± 0.16 K
• Ambient diffraction temperature: 120.01 ± 0.16 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: 0.0797
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No