By Rajni Miglani Bhardwaj
This thesis investigates various experimental and computational methods for the invention of good varieties. moreover, we achieve, as readers, a greater knowing of the major components underpinning solid-structure and variety. an incredible a part of this thesis highlights experimental paintings conducted on structurally very related compounds. one other vital part consists of the impression 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. furthermore, 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 actual solution to expect the crystallizability of natural compounds according to molecular constitution by myself, and also highlights the molecular elements that inhibit or advertise crystallization.
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Extra info for Control and Prediction of Solid-State of Pharmaceuticals : Experimental and Computational Approaches
Sample text
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 . . . . . . . . . . . . . . . Summary of the manual crystallisation conditions used in the experimental search for physical forms of loxapine . . . . . . . . . . . . . . . . Lattice parameters for clozapine crystal structures obtained in the experimental search (standard uncertainties in parentheses) .
17 32 ..... 40 46 ..... 47 ..... 48 ..... 48 ..... 51 ..... 53 ..... 54 ..... 55 ..... 57 ..... 59 ..... 60 ..... 12 List of Tables Physical form screening results of olanzapine using 96-well plate after group analysis based on Raman spectra . . . . . . . . . . . . . . . . . Potential advantages and disadvantages of HTCAA methodology . . . . . . . . . . . . . . . Confusion matrix generated by random forests for classification of dataset of 382 molecules .
X-ray crystallographic crystal data, data collection and refinement details for clozapine and its solvates . . . Solvent evaporation of loxapine at room temperature . Cooling crystallisation of loxapine on React array . . Fast solvent evaporation (on watch glass) of loxapine at room temperature . . . . . . . . . . . . X-ray crystallographic crystal data, data collection and refinement details for amoxapine and loxapine crystal structures . . . . . . . . . . . . . .