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The Crystal and Molecular Structure of an Antidepressant Drug (Isocarboxazid)
Author(s) -
İde S.,
Topaçli A.,
Bayari S.
Publication year - 1996
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170310211
Subject(s) - monoclinic crystal system , dihedral angle , crystallography , molecule , chemistry , isoxazole , bond length , benzene , crystal structure , molecular geometry , stereochemistry , hydrogen bond , organic chemistry
The crystal arid molecular structure of 5‐methyl‐3‐isoxazole carboxylic acid 2‐benzylhydrazine (isocarboxazid, C 12 H 13 N 3 O 2 ), an antidepressant drug, has been determined by X‐ray diffraction method and IR analysis. The compound crystallizes in the monoclinic space group P2 1 /c, with a = 6.376(1), b = 14.131(1), c = 13.256(1) Å, β = 99.75(1)°. The structure has been solved by using SIR program and refined to R = 0.048. The benzene and isoxazoles rings are not coplanar and have a dihedral angle of 167.7(5)° between their respective planes. Some of the bond lengths and angles found in the molecule are distorted due to π‐electron delocalization and strain. The infrared spectrum of isocarboxazid has been also reported and assignments have been suggested for some characteristic bands. These assignments were confirmed by X‐ray analysis.