Information card for entry 1555890

Structure parameters

• Formula: C16 H14 F3 N O2
• Calculated formula: C16 H14 F3 N O2
• SMILES: c1(ccc(cc1)C(F)(F)F)OC(=O)c1c(cccc1)N(C)C
• Title of publication: Substrate-Controlled Selectivity Switch in the Three-Component Coupling Involving Arynes, Aromatic Tertiary Amines, and CO₂.
• Authors of publication: Bhojgude, Sachin Suresh; Roy, Tony; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5424 - 5427
• a: 8.0461 ± 0.0016 Å
• b: 17.462 ± 0.003 Å
• c: 10.6706 ± 0.0019 Å
• α: 90°
• β: 96.238 ± 0.012°
• γ: 90°
• Cell volume: 1490.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No