Information card for entry 7131196

Structure parameters

• Formula: C21 H17 F3 N2 O3 S
• Calculated formula: C21 H17 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(c2c([n+](c1)c1ccccc1)cc(cc2)C)c1ccccc1
• Title of publication: Dearomative bis-functionalization of quinoxalines and bis-<i>N</i>-arylation of (benz)imidazoles <i>via</i> Cu(II)-mediated addition of boronic acids.
• Authors of publication: Khandelia, Tamanna; Ghosh, Subhendu; Patel, Bhisma K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 15
• Pages of publication: 2118 - 2121
• a: 11.7342 ± 0.0007 Å
• b: 10.5428 ± 0.0006 Å
• c: 16.8353 ± 0.001 Å
• α: 90°
• β: 90.689 ± 0.002°
• γ: 90°
• Cell volume: 2082.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No