Information card for entry 1556195

Structure parameters

• Formula: C16 H10 F3 N
• Calculated formula: C16 H10 F3 N
• SMILES: c12cc(c3cc(ccc3)C(F)(F)F)cnc1cccc2
• Title of publication: Heteroatom-guided, palladium-catalyzed regioselective C-H functionalization in the synthesis of 3-arylquinolines.
• Authors of publication: Tiwari, Virendra Kumar; Pawar, Govind Goroba; Das, Riki; Adhikary, Amit; Kapur, Manmohan
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3310 - 3313
• a: 14.393 ± 0.002 Å
• b: 4.9376 ± 0.0007 Å
• c: 17.802 ± 0.003 Å
• α: 90°
• β: 101.306 ± 0.004°
• γ: 90°
• Cell volume: 1240.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No