Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry


Crystal Structure and Hirshfeld Surface Analysis of 4-Nitrophenyl Isocyanate

Author(s): Hema MK, Karthik CS, Karthik Kumara, Mallesha L, Mallu P, Lokanath NK

The compound, 4-nitrophenyl isocyanate (C7H4N2O3) was crystallized from dichloromethane and the single crystal was studied by X-ray diffraction studies. The title compound is crystallized in the monoclinic crystal system with the space group P21/n. The unit cell parameters are a=3.7123(11) Å, b=13.120(3) Å, c=15.041(4) Å, β=93.648(15)° and V=731.1(3)Å3. The structure exhibits inter-molecular hydrogen bonds of the type C—H...O, which accounts for the stability of the molecule. The intermolecular interactions in the crystal structure were quantified and analyzed using Hirshfeld surface analysis.