Information card for entry 7126341

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O1CCN(CC1)c1c2c(ncc3c2cccc3)ccc1
• Title of publication: A carboxylate-assisted amination/unactivated C(sp²)-H arylation reaction via a palladium/norbornene cooperative catalysis.
• Authors of publication: An, Yang; Zhang, Bo-Sheng; Zhang, Zhe; Liu, Ce; Gou, Xue-Ya; Ding, Ya-Nan; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5933 - 5936
• a: 11.9106 ± 0.0005 Å
• b: 6.1532 ± 0.0003 Å
• c: 37.0164 ± 0.0017 Å
• α: 90°
• β: 97.119 ± 0.004°
• γ: 90°
• Cell volume: 2692 ± 0.2 ų
• Cell temperature: 173.2 ± 0.1 K
• Ambient diffraction temperature: 173.2 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No