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Journal of Structural Chemistry

2015 year, number 3

CRYSTAL STRUCTURE AND DFT STUDY OF N-PHENYL-N-(PYRIDIN-4-YL)ACETAMIDE

S. Umezono, T. Okuno
Wakayama University, Sakaedani, Wakayama 640-8510, Japan
Keywords: crystal structure, DFT calculation, acetamide, pyridine, hydrogen bond

Abstract

The title compound N-phenyl-N-(pyridin-4-yl)acetamide (1) crystallizes in the monoclinic crystal system in the space group P21/n with unit cell parameters a = 9.097(7) Å, b = 11.824(11) Å, c = 10.128(10) Å, β = 106.64(2)°, V = 1043.8(16) Å3 and Z = 4. The structure of the amide unit is almost planar. The dihedral angles of the amide plane with the benzene and pyridine rings are 58.40(5)° and 61.51(5)° respectively, indicating that neither phenyl nor pyridyl group is conjugated with the amide unit.

DOI: http://dx.doi.org/10.1134/S0022476615030117