Information card for entry 1519758

Structure parameters

• Formula: C12 H12 Br2 N2 O
• Calculated formula: C12 H12 Br2.025 N2 O
• 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: 7.3945 ± 0.0009 Å
• b: 20.124 ± 0.003 Å
• c: 17.43 ± 0.002 Å
• α: 90°
• β: 91.44 ± 0.012°
• γ: 90°
• Cell volume: 2592.9 ± 0.6 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.204
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No