Information card for entry 7063887

Structure parameters

• Formula: C8 H7 Br N2 O
• Calculated formula: C8 H7 Br N2 O
• Title of publication: Metal-free selective alcohol oxidation via quinazolinone: mechanistic insights and sustainable applications
• Authors of publication: Wan, Boheng; Cui, Kairan; Xu, Jie; Xing, Shaohua; Zhu, Zimo; Lai, Yang; Wu, Sheng; Guo, Jiaxuan; Chen, Yadong; Lu, Tao; Feng, Jie; Zhu, Yong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 7314 - 7318
• a: 6.7083 ± 0.0004 Å
• b: 4.0046 ± 0.0003 Å
• c: 29.4801 ± 0.0018 Å
• α: 90°
• β: 92.687 ± 0.003°
• γ: 90°
• Cell volume: 791.08 ± 0.09 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0399
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No