title: Diethyl 4-(2,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, conformational change with solvent of crystallization.
abstract: The title compound, C(21)H(27)NO(6), has been crystallized from ethanol containing nitrobenzene and shows the phenyl ring, B, in an ap conformation. This structure may be compared with that of the molecule crystallized from ethanol alone, in which the B ring is seen in an sp conformation. The isolation of this rotamer has implications for the understanding of the docking of calcium beta-blocking dihydropyridine molecules with their receptor site.
authors.affiliation: Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA.
authors.forename: G A
authors.initials: GA
authors.lastname: Caignan
authors.forename: E M
authors.initials: EM
authors.lastname: Holt
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D012997:Solvents
chemical_list: D002264:Carboxylic Acids; C435287:Diethyl-4-(2,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; D011725:Pyridines; D012997:Solvents