Information card for entry 7157114

Structure parameters

• Formula: C12 H11 Br N2 O2
• Calculated formula: C12 H11 Br N2 O2
• Title of publication: Hypervalent iodane mediated reactions of N-acetyl enamines for the synthesis of oxazoles and imidazoles.
• Authors of publication: Xu, Kang; Yang, Ruiqi; Yang, Shuang; Jiang, Cheng; Ding, Zhenhua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 8977 - 8981
• a: 9.93 ± 0.003 Å
• b: 9.524 ± 0.003 Å
• c: 24.977 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2362.2 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No