Information card for entry 7157601

Structure parameters

• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: O=C(OC)c1c(c(c2n1cccc2)CC(=O)OCC)C(=O)OC
• Title of publication: Synthesis of indolizines from pyridinium 1,4-zwitterionic thiolates and propiolic acid derivatives via a formal [4 + 1] pathway.
• Authors of publication: Cheng, Bin; Li, Hui; Duan, Shengguo; Zhang, Xinping; He, Yixuan; Li, Yuntong; Li, Yun; Wang, Taimin; Zhai, Hongbin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 32
• Pages of publication: 6253 - 6257
• a: 19.975 ± 0.008 Å
• b: 4.999 ± 0.002 Å
• c: 17.26 ± 0.007 Å
• α: 90°
• β: 110.614 ± 0.007°
• γ: 90°
• Cell volume: 1613.1 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No