Information card for entry 7121245

Structure parameters

• Formula: C21 H19 Cl4 N O2
• Calculated formula: C21 H19 Cl4 N O2
• SMILES: Clc1c([C@H]2[C@@H](c3c(OC)ccc4OCCc34)[C@@H]3CC[C@H]2C3)c(Cl)c(Cl)nc1Cl.Clc1c([C@@H]2[C@H](c3c(OC)ccc4OCCc34)[C@H]3CC[C@@H]2C3)c(Cl)c(Cl)nc1Cl
• Title of publication: Synthesis of polyfluoroarene-substituted benzofuran derivatives via cooperative Pd/Cu catalysis.
• Authors of publication: Shen, Yi; Wu, Xin-Xing; Chen, Si; Xia, Yu; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 2256 - 2259
• a: 12.866 ± 0.0003 Å
• b: 13.4392 ± 0.0004 Å
• c: 11.7656 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.38 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No