Information card for entry 7132526

Structure parameters

• Formula: C13 H15 Br N2 O4
• Calculated formula: C13 H15 Br N2 O4
• SMILES: Br[C@@H]1[C@@H](O)N(Cc2cccc(OC)c2)C=C(N(=O)=O)C1.Br[C@H]1[C@H](O)N(Cc2cccc(OC)c2)C=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: 19.5005 ± 0.0019 Å
• b: 7.9603 ± 0.0006 Å
• c: 18.992 ± 0.002 Å
• α: 90°
• β: 110.951 ± 0.013°
• γ: 90°
• Cell volume: 2753.2 ± 0.5 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No