Information card for entry 4032145

Structure parameters

• Formula: C15 H14 F3 N3 O3
• Calculated formula: C15 H14 F3 N3 O3
• SMILES: C1(CCC1)(CC#CN1C(=O)OCC1)Oc1nc(ccn1)C(F)(F)F
• Title of publication: Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights.
• Authors of publication: Duret, Guillaume; Quinlan, Robert; Yin, Boyang; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1726 - 1742
• a: 6.2021 ± 0.0004 Å
• b: 9.4154 ± 0.0006 Å
• c: 13.871 ± 0.0009 Å
• α: 73.687 ± 0.003°
• β: 84.003 ± 0.003°
• γ: 83.209 ± 0.003°
• Cell volume: 769.78 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.033
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1198
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No