Information card for entry 7118851

Structure parameters

• Chemical name: triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
• Formula: C26 H27 Cl F N O8 S
• Calculated formula: C26 H27 Cl F N O8 S
• SMILES: S(=O)(=O)(N1C(C(C(=C1F)C(=O)OCC)c1ccc(Cl)cc1)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Synthesis of 2-fluoro-2-pyrrolines via tandem reaction of α-trifluoromethyl-α,β-unsaturated carbonyl compounds with N-tosylated 2-aminomalonates.
• Authors of publication: Yang, Jieru; Zhou, Xiaofan; Zeng, Yu; Huang, Chaoqian; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 27
• Pages of publication: 4922 - 4925
• a: 11.3397 ± 0.0013 Å
• b: 20.295 ± 0.002 Å
• c: 13.45 ± 0.0016 Å
• α: 90°
• β: 114.44 ± 0.004°
• γ: 90°
• Cell volume: 2818 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No