Information card for entry 4514686

Structure parameters

• Formula: C12 H11 Br F3 N3 O2
• Calculated formula: C12 H11 Br F3 N3 O2
• SMILES: Brc1ccc(cc1)[C@H]1N=C(NN[C@@H]1C(F)(F)F)C(=O)OC.Brc1ccc(cc1)[C@@H]1N=C(NN[C@H]1C(F)(F)F)C(=O)OC
• Title of publication: Silver-Catalyzed [3 + 3] Dipolar Cycloaddition of Trifluorodiazoethane and Glycine Imines: Access to Highly Functionalized Trifluoromethyl-Substituted Triazines and Pyridines
• Authors of publication: Chen, Zhen; Ren, Nan; Ma, Xiaoxiao; Nie, Jing; Zhang, Fa-Guang; Ma, Jun-An
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4600
• a: 10.3636 ± 0.0007 Å
• b: 10.0648 ± 0.0007 Å
• c: 28.9197 ± 0.0016 Å
• α: 90°
• β: 99.7 ± 0.006°
• γ: 90°
• Cell volume: 2973.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1434
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No