Information card for entry 7061723

Structure parameters

• Formula: C26 H18 N2 O2
• Calculated formula: C26 H18 N2 O2
• SMILES: O=c1n(c2c3n(cccc3)c(c2c2ccccc2)C(=O)c2ccccc2)cccc1
• Title of publication: Self-[3+2] annulation reaction of pyridinium salts: synthesis of N-indolizine-substituted pyridine-2(1H)-ones
• Authors of publication: Cao, Yu; Shi, Qiyuan; Gao, Kai; Shao, Jiaan; Zhu, Huajian; Zeng, Linghui; Zhang, Chong; Xi, Jianjun; Zhuang, Rangxiao; Zhang, Jiankang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16651 - 16655
• a: 7.027 ± 0.002 Å
• b: 17.982 ± 0.005 Å
• c: 15.561 ± 0.005 Å
• α: 90°
• β: 101.167 ± 0.011°
• γ: 90°
• Cell volume: 1929.1 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No