Molecular structure and selective theophylline complexation by conformational change of diethyl N,N′‐(1,3‐phenylene)dicarbamate

• Published in: Acta crystallographica. Section C, Crystal structure communications Vol. 80; no. 6; pp. 190 - 199
• Main Authors: González-González, Juan Saulo, Martínez-Santos, Alfonso, Emparán-Legaspi, María José, Pineda-Contreras, Armando, Martínez-Martínez, Francisco Javier, Flores-Alamo, Marcos, García-Ortega, Hector
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.06.2024; Wiley Subscription Services, Inc
• Subjects: Caffeine; conformational change; crystal structure; Ethyl carbamate; host‐guest complex; Hydrogen bonds; Infrared spectroscopy; IR spectroscopy; mechanochemistry; Molecular structure; NMR; Nuclear magnetic resonance; phenyl carbamate; Selective binding; Supramolecular compounds; Theophylline; X-ray diffraction; mechanochemistry; theophylline; crystal structure; host-guest complex; phenyl carbamate; conformational change; IR spectroscopy

The receptor ability of diethyl N,N′‐(1,3‐phenylene)dicarbamate (1) to form host–guest complexes with theophylline (TEO) and caffeine (CAF) by mechanochemistry was evaluated. The formation of the 1–TEO complex (C12H16N2O4·C7H8N4O2) was preferred and involves the conformational change of one of the e...