CRYSTAL STRUCTURE AND DFT STUDY OF N-PHENYL-N-(PYRIDIN-4-YL)ACETAMIDE
S. Umezono, T. Okuno
Wakayama University, Sakaedani, Wakayama 640-8510, Japan okuno@center.wakayama_u.ac.jp
Ключевые слова: crystal structure, DFT calculation, acetamide, pyridine, hydrogen bond
Страницы: 502-504 Подраздел: КРАТКИЕ СООБЩЕНИЯ
Аннотация
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: 10.15372/JSC20150311 |