Information card for entry 1519761

Structure parameters

• Formula: C11 H9 Br2 F N2
• Calculated formula: C11 H9 Br2 F N2
• SMILES: Brc1cc2n3c(nc2c(Br)c1F)CCCC3
• Title of publication: One-pot hydrogen peroxide and hydrohalic Acid induced ring closure and selective aromatic halogenation to give new ring-fused benzimidazoles.
• Authors of publication: Gurry, Michael; Sweeney, Martin; McArdle, Patrick; Aldabbagh, Fawaz
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2856 - 2859
• a: 14.443 ± 0.002 Å
• b: 7.5861 ± 0.0012 Å
• c: 21.306 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2334.4 ± 0.6 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.2105
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No