Information card for entry 1576195

Structure parameters

• Formula: C19 H13 Br N2 O3 Se
• Calculated formula: C19 H13 Br N2 O3 Se
• Title of publication: Highly Selective and AI-Predictable Se-N Exchange Chemistry Between Benzoselenazolones and Boronic Acids for Programmable, Parallel, and DNA-Encoded Library Synthesis
• Authors of publication: Zhou, Wei; Wang, Yan; Zhang, Shuning; Zhang, Chengwei; Pang, Jiacheng; Hou, Shaoneng; Li, Jie; Yao, Ying; Su, An; Ma, Peixiang; Xu, Hongtao; Hou, Wei
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 11.205 ± 0.002 Å
• b: 8.3911 ± 0.0018 Å
• c: 37.457 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3521.8 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No