Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1, 4-dihydropyridine-3-carboxylate期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1, 4-dihydropyridine-3-carboxylate

Authors:	Héctor Novoa de Armas Norbert M. Blaton Oswald M. Peeters Camiel J. De Ranter Margarita Suárez Estael Ochoa Yamila Verdecia Esperanza Salfrán

Affiliation:	(1) Laboratorium voor Analytische Chemie en Medicinale Fysicochemie, Faculteit Farmaceutische Wetenschappen, Katholieke Universiteit Leuven, Van Evenstraat 4, B-3000 Leuven, Belgium;(2) Laboratorio de Síntesis Org´nica, Facultad de Química, Universidad de La Habana, 10400 La Habana, Cuba

Abstract:	The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R₁ = 0.0470 for 2665 reflections (with I > 2(I)). Crystal data: C₁₅H₁₃C₁₂NO₃, monoclinic,space group P2₁/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) Å³, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions.

Keywords:	Crystal structure AM1 x-ray diffraction dihydropiridines
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