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

被引：0

作者：

Héctor Novoa de Armas

Norbert M. Blaton

Oswald M. Peeters

Camiel J. De Ranter

Margarita Suárez

Estael Ochoa

Yamila Verdecia

Esperanza Salfrán

机构：

[1] Katholieke Universiteit Leuven,Laboratorium voor Analytische Chemie en Medicinale Fysicochemie, Faculteit Farmaceutische Wetenschappen

[2] Universidad de La Habana,Laboratorio de Síntesis Org´nica, Facultad de Química

来源：

Journal of Chemical Crystallography | 2000年 / 30卷

关键词：

Crystal structure; AM1; x-ray diffraction; dihydropiridines;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

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 > 2σ(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.

引用

页码：237 / 243

页数：6

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