Information card for entry 7132530

Structure parameters

• Formula: C12 H10 N2 O3
• Calculated formula: C12 H10 N2 O3
• SMILES: O=c1n(Cc2ccccc2)cc(N(=O)=O)cc1
• 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: 12.1802 ± 0.0002 Å
• b: 11.8247 ± 0.0002 Å
• c: 14.6931 ± 0.0003 Å
• α: 90°
• β: 90.067 ± 0.002°
• γ: 90°
• Cell volume: 2116.2 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No