Rifapentine, an important antibiotic, was crystallized from methanol solvent in the form of its methanol solvate. The crystal structure of rifapentine methanol solvate belongs to monoclinic, space group P2(1), with the unit cell parameters of a = 1.2278(3) nm, b = 1.9768(4) nm, c = 1.2473(3) nm, Z = 2, and beta = 112.35(3)degrees. The parallelepiped morphology was also predicted by Materials Studio simulation program. The influence of intermolecular interaction was taken into account in the attachment energy model. The crystal shape fits the calculated morphology well, which was performed on the potential energy minimized model using a generic DREIDING 2.21 force field and developed minimization protocol with derived partial charges.