Information card for entry 7155927

Structure parameters

• Formula: C13 H9 Br N2
• Calculated formula: C13 H9 Br N2
• SMILES: Brc1nc2n(cccc2)c1c1ccccc1
• Title of publication: Cu(II)-promoted Tandem Decarboxylative Halogenation and Oxidative Diamination Reaction of 2-Aminopyridines with Alkynoic Acids for the Synthesis of 2-Haloimidazo[1,2-a]pyridines
• Authors of publication: Liu, Yun; Wang, Wenhui; Han, Junwen; Sun, Jinwei Wei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.6418 ± 0.0004 Å
• b: 9.229 ± 0.0005 Å
• c: 16.4366 ± 0.001 Å
• α: 96.591 ± 0.002°
• β: 93.902 ± 0.002°
• γ: 105.608 ± 0.002°
• Cell volume: 1103.14 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No