Information card for entry 7131809

Structure parameters

• Formula: C22 H19 N O2
• Calculated formula: C22 H19 N O2
• SMILES: O=N(=O)c1ccc(c2c3ccc(c2)CCc2ccc(CC3)cc2)cc1
• Title of publication: Non-directed Pd-catalysed C–H Arylation of [2.2]Paracyclophane
• Authors of publication: Pu, Jun; Chen, Lei; Wu, Rui-Rui; Ye, Peng; Li, Huan-Le; Wang, Shuang; Xu, Zhen Yuan; Lou, Shao-Jie; Xu, Dan-Qian
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.8035 ± 0.0003 Å
• b: 7.4389 ± 0.0002 Å
• c: 33.9834 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3236.71 ± 0.13 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No