Information card for entry 4034201

Structure parameters

• Common name: trifluoromethyl)-1H-pyrrol-3-yl)
• Chemical name: '(Z)-1,1,1-trifluoro-3-(1-(1-(3-methoxyphenyl)-5-(trifluoromethyl) -1H-pyrrol-3-yl)-1,3-diazepan-2-ylidene)propan-2-one'
• Formula: C20 H19 F6 N3 O2
• Calculated formula: C20 H19 F6 N3 O2
• SMILES: FC(F)(F)C(=O)/C=C/1NCCCN(c2cn(c3cc(OC)ccc3)c(c2)C(F)(F)F)C1
• Title of publication: Synthesis of <i>N</i>-Pyrrolyl(furanyl)-Substituted Piperazines, 1,4-Dizepanes, and 1,4-Diazocanes.
• Authors of publication: Mittersteiner, Mateus; Andrade, Valquiria P.; Zachow, Lucimara L.; Frizzo, Clarissa P.; Bonacorso, Helio G.; Martins, Marcos A. P.; Zanatta, Nilo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8976 - 8983
• a: 12.595 ± 0.002 Å
• b: 8.5075 ± 0.0015 Å
• c: 19.02 ± 0.003 Å
• α: 90°
• β: 94.282 ± 0.007°
• γ: 90°
• Cell volume: 2032.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No