Information card for entry 1568542

Structure parameters

• Formula: C8 H9 Br N2 O2
• Calculated formula: C8 H9 Br N2 O2
• SMILES: Brc1cn(nc1)/C=C/CC(=O)OC
• Title of publication: Combining photoredox catalysis and hydrogen atom transfer for dearomative functionalization of electron rich heteroarenes.
• Authors of publication: Ji, Peng; Meng, Xiang; Chen, Jing; Gao, Feng; Xu, Hang; Wang, Wei
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3332 - 3337
• a: 13.263 ± 0.0013 Å
• b: 24.954 ± 0.002 Å
• c: 5.6399 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1866.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No