Information card for entry 7131870

Structure parameters

• Formula: C26 H19 Cl N2 O2
• Calculated formula: C26 H19 Cl N2 O2
• SMILES: Clc1ccc2ncc(c(c3c([nH]c4ccccc34)c3ccccc3)c2c1)C(=O)OCC
• Title of publication: A transition metal- and photosensitizer-free approach for site-selective (hetero)arylation of polychlorinated heteroarenes
• Authors of publication: Cheng, Xiuliang; He, Yuhang; Song, Silin; Lin, Yu-Mei; Gong, Lei
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 23.497 ± 0.0006 Å
• b: 7.693 ± 0.0002 Å
• c: 25.2904 ± 0.0007 Å
• α: 90°
• β: 115.156 ± 0.003°
• γ: 90°
• Cell volume: 4138 ± 0.2 ų
• Cell temperature: 233 ± 0.1 K
• Ambient diffraction temperature: 233 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No