Information card for entry 7150556

Structure parameters

• Chemical name: 3-Iodo-4-phenyl-2-trifluoromethyl-1-aza-spiro[4.5]deca-1,3,6,9-tetraen-8-one
• Formula: C16 H9 F3 I N O
• Calculated formula: C16 H9 F3 I N O
• SMILES: C12(C(=C(C(=N2)C(F)(F)F)I)c2ccccc2)C=CC(=O)C=C1
• 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: 5.5479 ± 0.0006 Å
• b: 18.474 ± 0.0019 Å
• c: 14.5807 ± 0.0015 Å
• α: 90°
• β: 99.871 ± 0.002°
• γ: 90°
• Cell volume: 1472.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0223
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No