Information card for entry 7061722

Structure parameters

• Formula: C33 H22 N4 O
• Calculated formula: C33 H22 N4 O
• SMILES: O=C(c1n2ccccc2c(n2ccccc2=Nc2c(cccc2)C#N)c1c1ccccc1)c1ccccc1
• 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: 13.71 ± 0.007 Å
• b: 13.465 ± 0.006 Å
• c: 14.052 ± 0.006 Å
• α: 90°
• β: 104.078 ± 0.012°
• γ: 90°
• Cell volume: 2516 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No