Information card for entry 7226018

Structure parameters

• Formula: C16 H11 Br N2 O
• Calculated formula: C16 H11 Br N2 O
• SMILES: Brc1ccc(NC(=O)c2ccccc2)c2ncccc12
• Title of publication: PhI(OAc)2 Oxidative C5 Halogenation of Quinolines Using Copper Halides Under Mild Conditions
• Authors of publication: Liu, Xingxing; Wu, Zhaoyang; Luo, Xinliang; He, Yongqin; zhou, xiaoqiang; Fan, Yuxing; Huang, Guosheng
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 27.1928 ± 0.0012 Å
• b: 8.0801 ± 0.0003 Å
• c: 25.7427 ± 0.0009 Å
• α: 90°
• β: 106.876 ± 0.004°
• γ: 90°
• Cell volume: 5412.6 ± 0.4 ų
• Cell temperature: 291.73 ± 0.1 K
• Ambient diffraction temperature: 291.73 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No