Information card for entry 4030771

Structure parameters

• Formula: C15 H9 F3 N4 O2
• Calculated formula: C15 H9 F3 N4 O2
• SMILES: FC(F)(F)c1cc(n2nncc2c2ccc(N(=O)=O)cc2)ccc1
• Title of publication: Pd-catalyzed regioselective arylation on the C-5 position of N-aryl 1,2,3-triazoles.
• Authors of publication: Yamajala, K. Durga Bhaskar; Patil, Mahendra; Banerjee, Shaibal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3003 - 3011
• a: 25.7647 ± 0.0019 Å
• b: 7.9823 ± 0.0005 Å
• c: 15.4643 ± 0.001 Å
• α: 90°
• β: 117.091 ± 0.004°
• γ: 90°
• Cell volume: 2831.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No