Information card for entry 7128582

Structure parameters

• Formula: C19 H15 Br F3 N O
• Calculated formula: C19 H15 Br F3 N O
• SMILES: Br[C@]1(C(F)(F)F)[C@@H]2c3c(N(C(=O)[C@@H]2C1)Cc1ccccc1)cccc3.Br[C@@]1(C(F)(F)F)[C@H]2c3c(N(C(=O)[C@H]2C1)Cc1ccccc1)cccc3
• Title of publication: Visible light-induced one-pot synthesis of CF₃/CF₂-substituted cyclobutene derivatives.
• Authors of publication: Hu, Xiao; Ding, Aishun; Xu, Dawen; Guo, Hao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7441 - 7444
• a: 25.323 ± 0.002 Å
• b: 5.9171 ± 0.0004 Å
• c: 25.206 ± 0.002 Å
• α: 90°
• β: 114.569 ± 0.002°
• γ: 90°
• Cell volume: 3434.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No