Information card for entry 7061151

Structure parameters

• Formula: C14 H8 Br2 N2 O2
• Calculated formula: C14 H8 Br2 N2 O2
• SMILES: Brc1ccc(cc1)c1n(=O)onc1c1ccc(Br)cc1
• Title of publication: Oxidation of o-dioxime by (diacetoxyiodo)benzene: green and mild access to furoxans
• Authors of publication: Zhang, Qi; Zhao, Cheng; Zhang, Xun; He, Chunlin; Pang, Siping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1489 - 1493
• a: 7.9284 ± 0.0018 Å
• b: 8.2719 ± 0.0015 Å
• c: 12.334 ± 0.002 Å
• α: 85.421 ± 0.007°
• β: 71.683 ± 0.007°
• γ: 63.651 ± 0.009°
• Cell volume: 686.4 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0876
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No