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.
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页码：237 / 243
页数：6
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