By Rajni Miglani Bhardwaj
This thesis investigates quite a number experimental and computational techniques for the invention of good types. in addition, we achieve, as readers, a greater realizing of the foremost components underpinning solid-structure and variety. an important a part of this thesis highlights experimental paintings performed on structurally very comparable compounds. one other very important part consists of taking a look at the effect of small alterations 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. moreover, the writer provides a quick tested procedure for solid-state shape screening utilizing Raman microscopy on multi-well plates to discover the experimental crystallization house. This thesis illustrates a cheap, sensible and exact solution to are expecting the crystallizability of natural compounds in accordance with molecular constitution on my own, and also highlights the molecular elements that inhibit or advertise crystallization.
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Additional info for Control and Prediction of Solid-State of Pharmaceuticals : Experimental and Computational Approaches
Results of spray drying experiments for olanzapine . Highest-dimensionality SCs observed in the 35 olanzapine structures and forms obtained after desolvation . . . . . . . . . . . . . Confusion matrix generated from Random Forest classification for the three molecular packing types of olanzapine solvates . . . . . . . . . . . . Numerical values of solvent descriptors obtained from variable dependency plots generated during Random Forests classification of olanzapine solvates.
2009). In general, crystallisation techniques based on standard solution crystallisation (cooling, evaporation, anti-solvent and slurry) and solid phase methods (sublimation, mechanical grinding, desolvation and recrystallisation from melt) are the methods of choice for physical form screening (Guillory 1999; Morissette et al. 2004). Multiple crystallisation techniques used in this work for solid form screening are described in Sect. 1. Timescale of various crystallisation experiments is shown in Fig.
12. a Molecular pair involving C-H…O (shown by orange line) and CH2…π interactions and b, c molecular pairs involving contribution from CH…π interactions. The central molecule is labelled as ‘C’. Other hydrogen atoms are omitted for clarity . . . . . . . . . . . . . . 1 The four compounds studied in this thesis. The differences in the chemical structures within a group are highlighted in red. . . . . . . . . . . . . . . . . . . . 2 Schematic workflow developed in this work .