Information card for entry 7132529

Structure parameters

• Formula: C24 H24 N4 O4
• Calculated formula: C24 H24 N4 O4
• SMILES: O=N(=O)C1=CN(C=C([C@H]2N(Cc3ccccc3)C=C(N(=O)=O)CC2)C1)Cc1ccccc1
• 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: 8.7417 ± 0.0002 Å
• b: 13.759 ± 0.0002 Å
• c: 9.4773 ± 0.0002 Å
• α: 90°
• β: 112.031 ± 0.002°
• γ: 90°
• Cell volume: 1056.67 ± 0.04 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No