The Crystalline States Of Organic Compounds

The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. Condenses theoretical information and practical methods in a single resource Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

With the growing recognition that many organic reactions may be conducted easily in the solid state and that organic solids may have unique optical/electronic properties, there has been much interest - in both academia and industry - in the subject of organic solid state chemistry. This book provides, for the first time, a coherent, unified view of the subject. It describes the packing of molecular crystals and how this packing influences chemical reactions in the solid state. It is concerned with various means of studying the chemistry and physics of molecules in constrained environments. Both experimental and theoretical approaches are discussed. Finally, it tackles the question of prediction of crystal packing, or crystal engineering'. The strength of the book lies in the twin approach adopted, namely that both conceptual and comprehensive chapters are present, in almost equal numbers.

Crystallization of Organic Compounds Practical resource covering applications of crystallization principles with methodologies, case studies, and numerous industrial examples for emphasis Based on the authors’ hands-on experiences as process engineers, through the use of case studies and examples of crystallization processes, ranging from laboratory development through manufacturing scale-up, Crystallization of Organic Compounds guides readers through the practical applications of crystallization and emphasizes strategies that have proven to be successful, enabling readers to avoid common pitfalls that can render standard procedures unsuccessful. Most chapters feature multiple examples that guide readers, step by step, through the crystallization of active pharmaceutical ingredients (APIs), including an analysis of the major methods of carrying out crystallization operations, their strengths and potential issues, as well as numerous examples of crystallization processes from development through manufacturing scale. Advancements in the field of crystallization have been integrated throughout the book in the newly revised Second Edition to ensure the content adequately reflects current state-of-the-art industrial know-hows and practice. The new edition also adds chapters addressing downstream operations after the crystallization, including filtration/washing and drying, together with industrial use cases. Crystallization of Organic Compounds includes detailed information on: Solubility and solid behavior, covering phase rule, polymorph, salt/co-crystal, chiral resolution and in-silico solubility prediction; and kinetics, covering seed, supersaturation, nucleation, crystal growth and model-based experimental design Critical issues in the crystallization practice, covering oiling out, seeding/wet-milling, agglomeration/aggregation, mixing scale-up and quality-by-design principles Cooling, anti-solvent, evaporation and reactive crystallization process design, covering batch and continuous operations with industrial examples Special applications, covering crystallization with ultrasound, reaction selectivity enhancement, and computation fluid dynamics, and solid dispersion With highly practical coverage of the subject, Crystallization of Organic Compounds is an essential resource for engineers and chemists involved with the development, scaling, or operation of crystallization process in the pharmaceutical and fine chemical industries, particularly those with degrees in chemical engineering and chemistry.

Considering the high level of our knowledge concerning covalent bond formation in the organic chemistry of molecules, our understanding of the principles involved in organic solid design is almost in its infancy. While chemists today are able to synthesize organic molecules of very high complexity using sophisticated methods of preparation, they lack general approaches enabling them to reliably predict organic crystalline or solid structures from molecular descriptors - no matter how simple they are. On the other hand, nearly all the organic matter surrounding us is not in the single-molecule state but aggregated and condensed to form liquid or solid molecular assemblages and structural arrays giving rise to the appearances and properties of organic compounds we usually observe. Obviously, the electrical, optical or magnetic properties of solid organic materials that are important requirements for future technologies and high-tech applications, as well as the stability and solubility behavior of a medicament depend on the structure of the molecule and the intramolecular forces, but even more decisively on the intermolecular forces, i. e. the packing structure of the molecules to which a general approach is lacking. This situation concerned ]. Maddox some years ago to such a degree that he described it as "one of the continuing scandals in the physical sciences" [see (1998) Nature 335:201; see also Ball, P. (1996) Nature 381:648]. The problem of predicting organic solid and crystal structures is very dif- cult.

Organic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. Specialist reviews written by internationally recognized researchers, drawn from both academia and industry, cover topics including crystal structure prediction features, polymorphism, reactions in the solid-state, designing new arrays and delineating prominent intermolecular forces for important organic molecules.

Practical resource covering applications of crystallization principles with methodologies, case studies, and numerous industrial examples for emphasis Based on the authors' hands-on experiences as process engineers, through the use of case studies and examples of crystallization processes, ranging from laboratory development through manufacturing scale-up, Crystallization of Organic Compounds guides readers through the practical applications of crystallization and emphasizes strategies that have proven to be successful, enabling readers to avoid common pitfalls that can render standard procedures unsuccessful. Most chapters feature multiple examples that guide readers, step by step, through the crystallization of active pharmaceutical ingredients (APIs), including an analysis of the major methods of carrying out crystallization operations, their strengths and potential issues, as well as numerous examples of crystallization processes from development through manufacturing scale. Advancements in the field of crystallization have been integrated throughout the book in the newly revised Second Edition to ensure the content adequately reflects current state-of-the-art industrial know-hows and practice. The new edition also adds chapters addressing downstream operations after the crystallization, including filtration/washing and drying, together with industrial use cases. Crystallization of Organic Compounds includes detailed information on: Solubility and solid behavior, covering phase rule, polymorph, salt/coccrystals, chiral resolution and in-silico solubility prediction; and kinetics, covering seed, supersaturation, nucleation, crystal growth and model-based experimental design Critical issues in the crystallization practice, covering oiling out, seeding/wet-milling, agglomeration/aggregation, mixing scale-up and quality-by-design principles. Cooling, anti-solvent, evaporation and reactive crystallization process design, covering batch and continuous operations with industrial examples. Special applications, covering crystallization with ultrasound and computation fluid dynamics, and solid dispersion. With highly practical coverage of the subject, Crystallization of Organic Compounds is an essential resource for engineers and chemists involved with the development, scaling, or operation of crystallization process in the pharmaceutical and fine chemical industries, particularly those with degrees in chemical engineering and chemistry.

Filled with industrial examples emphasizing the practical applications of crystallization methodologies Based on the authors' hands-on experiences as process engineers at Merck, Crystallization of Organic Compounds guides readers through the practical aspects of crystallization. It uses plenty of case studies and examples of crystallization processes, ranging from development through manufacturing scale-up. The book not only emphasizes strategies that have been proven successful, it also helps readers avoid common pitfalls that can render standard procedures unsuccessful. The goal of this text is twofold: Build a deeper understanding of the fundamental properties of crystallization as well as the impact of these properties on crystallization process development. Improve readers' problem-solving abilities by using actual industrial examples with real process constraints. Crystallization of Organic Compounds begins with detailed discussions of fundamental thermodynamic properties, nucleation and crystal growth kinetics, process dynamics, and scale-up considerations. Next, it investigates modes of operation, including cooling, evaporation, anti-solvent, and reactive crystallization. The authors conclude with special applications such as ultrasound in crystallization and computational fluid dynamics in crystallization. Most chapters feature multiple examples that guide readers step by step through the crystallization of active pharmaceutical ingredients (APIs). With its focus on industrial applications, this book is recommended for chemical engineers and chemists who are involved with the development, scale-up, or operation of crystallization processes in the pharmaceutical and fine chemical industries.

This book summarizes and records the recent notable advances in diverse topics in organic crystal chemistry, which has made substantial progress along with the rapid development of a variety of analysis and measurement techniques for solid organic materials. This review book is one of the volumes that are published periodically on this theme. The previous volume, published in 2015, systematically summarized the remarkable progress in assorted topics of organic crystal chemistry using organic solids and organic–inorganic hybrid materials during the previous 5 years, and it has been widely read. The present volume also shows the progress of organic solid chemistry in the last 5 years, with contributions mainly by invited members of the Division of Organic Crystal Chemistry of the Chemical Society of Japan (CSJ), together with prominent invited authors from countries other than Japan.