Information card for entry 7150555

Structure parameters

• Chemical name: 3-Iodo-6-methoxy-4-(p-methoxyphenyl)-2-trifluoromethyl)quinoline
• Formula: C18 H13 F3 I N O2
• Calculated formula: C18 H13 F3 I N O2
• SMILES: c1(c(c(c2c(ccc(c2)OC)n1)c1ccc(cc1)OC)I)C(F)(F)F
• Title of publication: Synthesis of highly substituted 2-perfluoroalkyl quinolines by electrophilic iodocyclization of perfluoroalkyl propargyl imines/amines
• Authors of publication: Likhar, Pravin R.; Subhas, Madavu Salian; Roy, Sarabindu; Kantam, Mannepalli Lakshmi; Sridhar, Balasubramanian; Seth, Ratanesh Kumar; Biswas, Sukla
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 85 - 93
• a: 8.995 ± 0.002 Å
• b: 10.147 ± 0.002 Å
• c: 11.016 ± 0.003 Å
• α: 107.1 ± 0.004°
• β: 95.726 ± 0.004°
• γ: 110.042 ± 0.003°
• Cell volume: 880 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No