Information card for entry 4029994

Structure parameters

• Formula: C22 H17 F3 N2 O2
• Calculated formula: C22 H17 F3 N2 O2
• SMILES: CCOC(=O)c1c2n(nc1C(F)(F)F)c(c1ccc(cc1)C)cc1c2cccc1
• Title of publication: Synthesis of 2-trifluoromethylpyrazolo[5,1-a]isoquinolines via silver triflate-catalyzed or electrophile-mediated one-pot tandem reaction.
• Authors of publication: Zhou, Xiaoli; Liu, Meiling; Luo, Puying; Lai, Yingjun; Yang, Tangtao; Ding, Qiuping
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2286 - 2292
• a: 7.4466 ± 0.0008 Å
• b: 11.1033 ± 0.0012 Å
• c: 12.5493 ± 0.0013 Å
• α: 74.933 ± 0.005°
• β: 73.64 ± 0.005°
• γ: 78.131 ± 0.005°
• Cell volume: 951.49 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No