Information card for entry 7158524

Structure parameters

• Formula: C28 H32 N2 O7
• Calculated formula: C28 H32 N2 O7
• 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: 7.7233 ± 0.0008 Å
• b: 23.323 ± 0.002 Å
• c: 30.276 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5453.6 ± 0.9 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No