Information card for entry 4037566

Structure parameters

• Formula: C20 H17 N O4
• Calculated formula: C20 H17 N O4
• SMILES: O(C(=O)c1cc(n2c1cccc2)C(=O)c1ccc(cc1)C(=O)C)CC
• Title of publication: Catalyst-Free Annulation of 2-Pyridylacetates and Ynals with Molecular Oxygen: An Access to 3-Acylated Indolizines.
• Authors of publication: Chen, Zhengwang; Liang, Pei; Ma, Xiaoyue; Luo, Haiqing; Xu, Guohai; Liu, Tanggao; Wen, Xiaowei; Zheng, Jing; Ye, Hui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1630 - 1639
• a: 7.5751 ± 0.0006 Å
• b: 15.3923 ± 0.0012 Å
• c: 14.2928 ± 0.0013 Å
• α: 90°
• β: 90.148 ± 0.008°
• γ: 90°
• Cell volume: 1666.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0733
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1368
• 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