Information card for entry 1553634

Structure parameters

• Formula: C21 H15 Br2 N O2
• Calculated formula: C21 H15 Br2 N O2
• SMILES: BrC(Br)(C(=O)c1c(NC(=O)c2ccccc2)cccc1)c1ccccc1
• Title of publication: KBr/K2S2O8-mediated dibromohydration of N-(2-alkynylaryl)acetamide
• Authors of publication: Qiu, Guanyinsheng; Li, Yuewen; Ma, Lele; Zhou, Hongwei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1069
• a: 16.003 ± 0.005 Å
• b: 7.036 ± 0.002 Å
• c: 16.456 ± 0.005 Å
• α: 90°
• β: 101.876 ± 0.004°
• γ: 90°
• Cell volume: 1813.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No