Information card for entry 1519757

Structure parameters

• Formula: C10 H7 Br Cl2 N2 O
• Calculated formula: C10 H7 Br Cl2 N2 O
• SMILES: Brc1c(Cl)c2nc3n(c2cc1Cl)CCOC3
• 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: 12.6226 ± 0.0008 Å
• b: 12.3709 ± 0.0009 Å
• c: 14.1124 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2203.7 ± 0.3 ų
• Cell temperature: 298.2 ± 0.1 K
• Ambient diffraction temperature: 298.2 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No