Information card for entry 1542996

Structure parameters

• Formula: C17 H13 F N2 O3
• Calculated formula: C17 H13 F N2 O3
• SMILES: Fc1cnc2OCCc2c1n1c2ccccc2c(c1)C(=O)OC
• Title of publication: Inverse Electron-Demand [4 + 2]-Cycloadditions of Ynamides: Access to Novel Pyridine Scaffolds.
• Authors of publication: Duret, Guillaume; Quinlan, Robert; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1610 - 1613
• a: 7.3389 ± 0.0007 Å
• b: 15.6186 ± 0.0013 Å
• c: 23.534 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2697.5 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No