Cambridge Structural Database solvated structures

A number of statistical analyses of the literature have been carried out in an attempt to estimate the extent of polymorphism. A search of the Cambridge Structural Database on the keywords polymorph , form , modification and phase indicates that about 3.5% of the -350 000 entries fall into this category. Approximately 25 % of the entries are either solvates or hydrates. At the other end of the spectrum, Byrn has reported that of the >150 compounds submitted for crystal form screening and analysis to SSCI, Inc. 85 % exhibit more than one crystal form, 37% are solvates and 31 % are hydrates [40]. Other studies based on different selection criteria reveal results falling somewhere between these two extremes [41]. For instance, Griesser and Burger have collected information on about 600 polymorphic forms and solvates (including hydrates) pharmaceutical compounds that are solid at 25 °C [41c],... 

Table 2 Distribution of the 15 Most Abundant Solvents in the Cambridge Crystallographic Database, as the Percentage of Solvate Structures...

J. van de Streek and W. D. S. Motherwell, New software for searching the Cambridge Structural Database for solvated and unsolvated crystal structures applied to hydrates, CrystEngComm, 9, 55-64 (2007). 

The classic database of three-dimensional molecular struaures is the Cambridge Structural Database. It contains evaluated small-molecule and polymer X-ray and neutron diffraction data for more than 70,000 compounds. The database grows at the rate of 10% per year. It contains the connection table of each structure (frequently a complex or solvate), the bibliographic... 

AMI Cambridge Structural Database Carbohydrate Force Fields Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Continuum Solvation Crystal Structure Calculations 1 Crystal Structure Calculations 2 Cyclodextrins Force Fields MM3 Hydrogen Bonding 1 Hydrogen Bonding 2 Hydrogen Bonds Semiempirical Methods Hyperconjugation MNDO Natural Bond Orbital Methods PM3 Solvation Carbohydrates. 

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