Information card for entry 1553973

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: Brc1cc(ccc1OC)c1ccccn1
• Title of publication: Highly meta-selective halogenation of 2-phenylpyridine with a ruthenium(i) catalyst
• Authors of publication: Reddy, Ganapam Manohar; Rao, Naidu Sambasiva; Maheswaran, H.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1118
• a: 12.062 ± 0.003 Å
• b: 4.0452 ± 0.0009 Å
• c: 21.707 ± 0.005 Å
• α: 90°
• β: 90.12 ± 0.02°
• γ: 90°
• Cell volume: 1059.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No