Information card for entry 4035503

Structure parameters

• Formula: C22 H21.25 N O5.25
• Calculated formula: C22 H21.25 N O5.25
• SMILES: O=C(Nc1ccccc1c1c(cccc1/C=C/C(=O)OC)/C=C/C(=O)OC)C.O
• Title of publication: Palladium(II)-Catalyzed Mono- and Bis-alkenylation of N-Acetyl-2-aminobiaryls through Regioselective C-H Bond Activation.
• Authors of publication: Annamalai, Pratheepkumar; Hsu, Kou-Chi; Raju, Selvam; Hsiao, Huan-Chang; Chou, Chih-Wei; Lin, Gu-Ying; Hsieh, Cheng-Ming; Chen, Pei-Ling; Liu, Yi-Hung; Chuang, Shih-Ching
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3840 - 3856
• a: 16.2526 ± 0.0004 Å
• b: 16.9979 ± 0.0005 Å
• c: 14.2159 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3927.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No