Information card for entry 4106118

Structure parameters

• Formula: C16 H12 F3 N3 O2
• Calculated formula: C16 H12 F3 N3 O2
• SMILES: FC(F)(F)c1ccc2n(nnc2c1)c1ccc(cc1)C(=O)OCC
• Title of publication: 1,7-Palladium Migration via C-H Activation, Followed by Intramolecular Amination: Regioselective Synthesis of Benzotriazoles
• Authors of publication: Jun Zhou; Jianjun He; Binjie Wang; Weijun Yang; Hongjun Ren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6868 - 6870
• a: 16.4846 ± 0.0012 Å
• b: 7.6746 ± 0.0005 Å
• c: 13.0858 ± 0.001 Å
• α: 90°
• β: 112.595 ± 0.009°
• γ: 90°
• Cell volume: 1528.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No