Information card for entry 7157113

Structure parameters

• Formula: C10 H8 Br N O
• Calculated formula: C10 H8 Br N O
• 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: 5.6468 ± 0.0005 Å
• b: 12.0159 ± 0.001 Å
• c: 14.1013 ± 0.0013 Å
• α: 81.991 ± 0.005°
• β: 89.552 ± 0.005°
• γ: 82.145 ± 0.005°
• Cell volume: 938.51 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No