By Rajni Miglani Bhardwaj

This thesis investigates a variety of experimental and computational ways for the invention of good kinds. moreover, we achieve, as readers, a greater figuring out of the major components underpinning solid-structure and variety. a massive a part of this thesis highlights experimental paintings conducted on structurally very comparable compounds. one other vital part contains taking a look at the impact of small adjustments in constitution and substituents on solid-structure and variety utilizing computational instruments together with crystal constitution prediction, PIXEL calculations, Xpac, Mercury and statistical modeling instruments. additionally, the writer offers a quick proven technique for solid-state shape screening utilizing Raman microscopy on multi-well plates to discover the experimental crystallization area. This thesis illustrates a cheap, sensible and actual method to expect the crystallizability of natural compounds in keeping with molecular constitution by myself, and also highlights the molecular components that inhibit or advertise crystallization.

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Extra info for Control and Prediction of Solid-State of Pharmaceuticals : Experimental and Computational Approaches

Example text

Details of 11 groups observed on the 96-well plate and their respective colour shown in Fig. 6 . . . . . Total number amoxapine salts identified from each counter acid during HTCAA . . . . . . . . . Amoxapine salts classified by Raman spectra using group analysis on the results obtained in the screening experiment on the 96 well plate. . . . . . . . Lattice parameters of the amoxapine salts identified from the salt screen . . . . . . . . . .

Polymorphs and solvates/hydrates are encountered frequently (Kitamura 2005) during drug development and there is still a considerable challenge in control and prediction of the appearance of all possible solid-state forms. The various solid forms that may be encountered for a given organic solid include polymorphs, solvates, salts, co-crystals and non-crystalline or amorphous forms (Fig. 1). 2 Polymorphism Polymorphs are chemically identical crystalline forms of a chemical entity in which the constituent molecules have different packing arrangements and/or conformations in the crystal lattices (Vippagunta et al.

66 ..... 70 ..... 90 ..... 92 ..... 101 ..... 103 ..... 108 ..... 113 ..... 115 123 ..... 124 ..... 134 ..... 137 ..... 141 ..... 142 ..... 1 xxxv Intermolecular interaction energies (kJ mol−1) for the top two ranked dimer interactions in computed structures, A1 and A30 at 0 K. . . . . . . . . Summary of the manual crystallisation techniques used in the experimental search for physical forms of clozapine . . . . . . . . . . . . . . . . Summary of the manual crystallisation techniques used in the experimental search for physical forms of amoxapine .

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