Information card for entry 7158523

Structure parameters

• Formula: C26 H32 N2 O3
• Calculated formula: C26 H32 N2 O3
• SMILES: O=C(N1C(C(=O)c2ccccc2CNC(=O)C(C)(C)C)c2c(C1)cccc2)C(C)(C)C
• Title of publication: Experimental and computational study of BF₃-catalyzed transformations of <i>ortho</i>-(pivaloylaminomethyl)benzaldehydes: an unexpected difference from TFA catalysis.
• Authors of publication: Koványi-Lax, Györgyi; Hargitai, Csilla; Ábrányi-Balogh, Péter; Nagy, Tamás; Tóth, Gábor; Garádi, Zsófia; Németh, Gábor; Pandur, Angéla; Horváth, Simon; Dancsó, András; Simig, Gyula; Volk, Balázs
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 1933 - 1944
• a: 9.1754 ± 0.0003 Å
• b: 19.184 ± 0.0006 Å
• c: 13.4902 ± 0.0004 Å
• α: 90°
• β: 100.044 ± 0.0018°
• γ: 90°
• Cell volume: 2338.17 ± 0.13 ų
• Cell temperature: 174.1 K
• Ambient diffraction temperature: 174 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 significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No