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

Authors
de Armas, HN Blaton, NM Peeters, OM De Ranter, CJ Suarez, M Ochoa, E Verdecia, Y Salfran, E
Citation
Hn. De Armas et al., Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate, J CHEM CRYS, 30(4), 2000, pp. 237-243
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
ISSN journal
10741542 → ACNP
Volume
30
Issue
4
Year of publication
2000
Pages
237 - 243
Database
ISI
SICI code
1074-1542(200004)30:4<237:SCSAMM>2.0.ZU;2-R
Abstract
The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlor ophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R-1 = 0.0470 for 2665 reflections (with I > 2 sigma (I)). Crystal data: C15H13C12NO3, monoclinic, space group P2(1)/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Angstrom, V = 1512.9(19) Angstrom (3), Z = 4. The results of crystallographic and molecular modeling (AM1) we re compared. The Cl atom attached to the phenyl group has two possible orie ntations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecul es in the crystal are held together by means of intermolecular hydrogen bon ds of the type N-H . . .O and by C-H . . .O interactions.