Information card for entry 7154971

Structure parameters

• Formula: C16 H10 Br2 N2 O
• Calculated formula: C16 H10 Br2 N2 O
• SMILES: Brc1cc(Br)c2c(nccc2)c1NC(=O)c1ccccc1
• Title of publication: Copper(ii)-catalyzed C5 and C7 halogenation of quinolines using sodium halides under mild conditions.
• Authors of publication: Xu, Jun; Zhu, Xiaolei; Zhou, Guobin; Ying, Beibei; Ye, Pingping; Su, Lingying; Shen, Chao; Zhang, Pengfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3016 - 3021
• a: 8.0468 ± 0.0007 Å
• b: 12.1197 ± 0.001 Å
• c: 7.5388 ± 0.0007 Å
• α: 90°
• β: 91.03°
• γ: 90°
• Cell volume: 735.1 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No