Information card for entry 7154242

Structure parameters

• Chemical name: (Z)-4-(1-Fluoro-2-phenylprop-1-en-1-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole
• Formula: C20 H20 F N3
• Calculated formula: C20 H20 F N3
• SMILES: FC(=C(\C)c1ccccc1)\c1nnn(c1)CCCc1ccccc1
• Title of publication: E- or Z-Selective synthesis of 4-fluorovinyl-1,2,3-triazoles with fluorinated second-generation Julia-Kocienski reagents.
• Authors of publication: Kumar, Rakesh; Singh, Govindra; Todaro, Louis J.; Yang, Lijia; Zajc, Barbara
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1536 - 1549
• a: 18.306 ± 0.004 Å
• b: 5.603 ± 0.0011 Å
• c: 16.578 ± 0.003 Å
• α: 90°
• β: 101.41 ± 0.03°
• γ: 90°
• Cell volume: 1666.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No