Information card for entry 7161027

Structure parameters

• Formula: C46 H35 Cl N2 O4
• Calculated formula: C46 H35 Cl N2 O4
• Title of publication: Three-component tandem benzyl-C(sp³)-H functionalization <i>via</i> thermally generated arynes with phenazine.
• Authors of publication: Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1231 - 1236
• a: 10.348 ± 0.0002 Å
• b: 13.4185 ± 0.0003 Å
• c: 15.4355 ± 0.0003 Å
• α: 112.66 ± 0.001°
• β: 105.061 ± 0.001°
• γ: 98.329 ± 0.001°
• Cell volume: 1836.32 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No