Information card for entry 4020727

Structure parameters

• Formula: C17 H12 F3 N O
• Calculated formula: C17 F3 N O
• SMILES: FC(F)(F)c1c(ncc2ccccc12)c1ccc(OC)cc1
• Title of publication: Regioselective One-Step Synthesis of 4-Fluoroalkylated Isoquinolines via Carbopalladation Reaction of Fluorine-Containing Alkynes
• Authors of publication: Tsutomu Konno; Jungha Chae; Tomotsugu Miyabe; Takashi Ishihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 10172 - 10174
• a: 30.895 ± 0.003 Å
• b: 5.5887 ± 0.0007 Å
• c: 7.818 ± 0.001 Å
• α: 90°
• β: 93.066 ± 0.009°
• γ: 90°
• Cell volume: 1348 ± 0.3 ų
• Cell temperature: 198.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No