Information card for entry 7132527

Structure parameters

• Formula: C13 H13 Br N2 O3
• Calculated formula: C13 H13 Br N2 O3
• SMILES: Br[C@H]1[C@@H]2OCc3ccccc3CN2C=C(N(=O)=O)C1.Br[C@@H]1[C@H]2OCc3ccccc3CN2C=C(N(=O)=O)C1
• Title of publication: Solvent-controlled halohydroxylation or C3-C2 coupling of pyridinium salts through an interrupted dearomative reduction.
• Authors of publication: Zhang, Congcong; Chen, Qinhao; Qin, Yunlong; Bu, Zhanwei; Wang, Qilin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 8
• Pages of publication: 992 - 995
• a: 10.5757 ± 0.0003 Å
• b: 12.8565 ± 0.0003 Å
• c: 10.0965 ± 0.0003 Å
• α: 90°
• β: 111.417 ± 0.003°
• γ: 90°
• Cell volume: 1277.99 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No