Information card for entry 1518269

Structure parameters

• Formula: C9 H6 Br N O
• Calculated formula: C9 H6 Br N O
• SMILES: BrC(=N\O)\C#Cc1ccccc1
• Title of publication: Tandem Synthesis of 3-Halo-5-Substituted Isoxazoles from 1-Copper(I) Alkynes and Dihaloformaldoximes.
• Authors of publication: Chen, Wenwen; Wang, Bo; Liu, Nan; Huang, Dayun; Wang, Xinyan; Hu, Yuefei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6140
• a: 9.584 ± 0.003 Å
• b: 4.1885 ± 0.0011 Å
• c: 11.089 ± 0.003 Å
• α: 90°
• β: 93.215 ± 0.004°
• γ: 90°
• Cell volume: 444.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No