Information card for entry 7154750

Structure parameters

• Chemical name: Methyl 5-ethoxy-1-(4-fluorobenzyl)-3-(4-methoxyphenyl) -pyrrole-2-carboxylate
• Formula: C22 H22 F N O4
• Calculated formula: C22 H22 F N O4
• SMILES: c1(c(cc(OCC)n1Cc1ccc(cc1)F)c1ccc(cc1)OC)C(=O)OC
• Title of publication: Synthesis of novel polysubstituted N-benzyl-1H-pyrroles via a cascade reaction of alkynyl Fischer carbenes with α-imino glycine methyl esters.
• Authors of publication: de la Cruz, Fabiola N.; López, Julio; Jiménez-Halla, J Óscar C; Flores-Álamo, Marcos; Tamaríz, Joaquín; Delgado, Francisco; Vázquez, Miguel A
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 11753 - 11760
• a: 23.3264 ± 0.0013 Å
• b: 8.0732 ± 0.0005 Å
• c: 10.6434 ± 0.0006 Å
• α: 90°
• β: 92.206 ± 0.005°
• γ: 90°
• Cell volume: 2002.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No