Information card for entry 7104533

Structure parameters

• Formula: C16 H10 F3 N O2
• Calculated formula: C16 H8 F3 N O2.25
• SMILES: FC(F)(F)c1ccc(C(=O)c2c3c(oc2N)cccc3)cc1.O
• Title of publication: A new route to 3-acyl-2-aminobenzofurans: palladium-catalysed cycloisomerisation of 2-(cyanomethyl)phenyl esters.
• Authors of publication: Murai, Masahito; Miki, Koji; Ohe, Kouichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 3466 - 3468
• a: 9.129 ± 0.006 Å
• b: 29.139 ± 0.019 Å
• c: 20.733 ± 0.014 Å
• α: 90°
• β: 95 ± 0.003°
• γ: 90°
• Cell volume: 5494 ± 6 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No