Information card for entry 4517009

Structure parameters

• Formula: C20 H15 Cl2 F N4 O8
• Calculated formula: C20 H15 Cl2 F N4 O8
• SMILES: Clc1ncc(CN2c3[n+](CC2)cc(C(=O)c2cc(F)ccc2O)cc3N(=O)=O)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: One-Pot Synthesis of Highly Functionalized Bicyclic Imidazopyridinium Derivatives in Ethanol
• Authors of publication: Chen, Liang; Huang, Rong; Du, Xuan-Xuan; Yan, Sheng-Jiao; Lin, Jun
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 1899
• a: 7.8249 ± 0.0007 Å
• b: 22.011 ± 0.002 Å
• c: 12.217 ± 0.0011 Å
• α: 90°
• β: 99.059 ± 0.002°
• γ: 90°
• Cell volume: 2077.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No