Information card for entry 7119510

Structure parameters

• Formula: C16 H13 F3 N2 O
• Calculated formula: C16 H13 F3 N2 O
• SMILES: FC(F)(F)[C@]1(N=CO[C@H]1c1ncccc1)c1ccc(C)cc1.FC(F)(F)[C@@]1(N=CO[C@@H]1c1ncccc1)c1ccc(C)cc1
• Title of publication: Silver-catalyzed formal [3+2]-cycloaddition of α-trifluoromethylated methyl isocyanides: a facile stereoselective synthesis of CF3-substituted heterocycles.
• Authors of publication: Zhang, Xue; Wang, Xin; Gao, Yuelei; Xu, Xianxiu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 2427 - 2430
• a: 11.299 ± 0.006 Å
• b: 10.333 ± 0.005 Å
• c: 13.186 ± 0.008 Å
• α: 90°
• β: 103.62 ± 0.03°
• γ: 90°
• Cell volume: 1496.2 ± 1.4 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: 0.1063
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No