Information card for entry 7152177

Structure parameters

• Formula: C13 H9 Br N2
• Calculated formula: C13 H9 Br N2
• SMILES: Brc1cn2c(nc(c2)c2ccccc2)cc1
• Title of publication: Direct preparation of thiazoles, imidazoles, imidazopyridines and thiazolidines from alkenes.
• Authors of publication: Donohoe, Timothy J.; Kabeshov, Mikhail A.; Rathi, Akshat H.; Smith, Ian E. D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1093 - 1101
• a: 5.5511 ± 0.0001 Å
• b: 15.6885 ± 0.0003 Å
• c: 25.0161 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2178.61 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.1802
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No