Information card for entry 7241185

Structure parameters

• Formula: C19 H15 Cl F N O8
• Calculated formula: C19 H15 Cl F N O8
• SMILES: Cl(=O)(=O)(=O)[O-].Fc1cc(C(=O)c2c[n+]3c(c(C(=O)OCC)c2)cccc3)c(O)cc1
• Title of publication: An environmentally benign cascade reaction of chromone-3-carboxaldehydes with ethyl 2-(pyridine-2-yl)acetate derivatives for highly site-selective synthesis of quinolizines and quinolizinium salts in water
• Authors of publication: Chen, Li; Huang, Rong; Li, Kun; Yun, Xing-Han; Yang, Chang-Long; Yan, Sheng-Jiao
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 6943 - 6953
• a: 8.1097 ± 0.0012 Å
• b: 14.367 ± 0.0019 Å
• c: 16.622 ± 0.002 Å
• α: 90°
• β: 98.194 ± 0.002°
• γ: 90°
• Cell volume: 1916.9 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No