Organometallic Compound Database

Chapman and Hall Chemical Database Chapman and Hall, Ltd. Dialog Dictiona of Organic Compounds (5th ed.), Dictiona of Organometallic Compounds, Carbohydrates, Mmino Mcids, Peptides, Dictionay of Antibiotics and Eelated Compounds, and Dictionay of Organophosphorus Compounds... 

We thank Professor G. Parkin and C. Zachmanoglou for providing the MLX program and database of transition-metal organometallic compounds taken from the Dictionary of Organometallic Compounds, 2nd edn. (London, Chapman and Hall, 1995). 

Cambridge Structural Database. A collection of >270K experimental structures for organic and organometallic compounds from X-ray crystallography and neutron diffraction. 

Whereas 2D databases of compounds play an invaluable role in pharmaceutical discovery research, a computational chemistry calculation on a molecule often requires its 3D structure. An excellent starting point for such a calculation is sometimes one of the molecules in the Cambridge Structural Database (CSD), a 3D database. The CSD (24-26) presently has atomic co-ordinates and other information for over 300,000 small organic and organometallic compounds, most of which have been solved by x-ray crystallography. The number of structures in the database is growing by about 10%... 

Braga, D., Grepioni, F., Biradha, K. and Desiraju, G. R. (1996). Agostic interactions in organometallic compounds. A Cambridge Structural Database study. J. Chem. Soc., Dalton Trans., 3925. 

The Cambridge Structural Database (CSD) is the repository for the results obtained from the X-ray crystal structure analysis of organic and organometallic compounds... 

All these have been collated by Herbert and Ingeborg Schumann. The Gmelin handbooks cover comprehensively the organometallic compounds of tin. They are available in rather few libraries, but the database can be accessed and searched by computer. 

CSD The Cambridge Structural Database produced by the Cambridge Crystallographic Data Centre contains bibliographic, chemical, and numerical data of x-ray structures. This machine-readable file is a comprehensive compendium of molecular geometries of organic and organometallic compounds. 

The arguments just provided detail the potential issues around hydrates in the development process. The other consideration is the frequency with which hydrates are encountered in real life. Focusing on active drug substances, it is estimated that approximately one-third of the pharmaceutical actives are capable of forming crystalline hydrates [3]. A search of the Cambridge Structural Database (CSD) shows that approximately 11% of all the reported crystal structures contain molecular water [4]. This represents over 16,000 compounds. If organometallic compounds are excluded, this number drops to approximately 6,000 (3.8%), and the breakdown of these according to hydration number is shown in Fig. 1. This shows the expected trend in which monohydrates are most frequently encountered, and where the frequency decreases almost exponentially as the hydration number increases. The hemihydrate stoichiometry occurs approximately as frequently as the trihydrate, which should serve as a caution to explore fully the occurrence of fractional hydration. That is, an apparent stoichiometry of 0.6 water molecules could be a partially dehydrated monohydrate, or it... 

S = Ijl nuclei. In many cases, approximate correlations are noted between chemical bonds, such as carbon—carbon single, double, and triple bonds the electronegativity of substituents, such as F, Cl, and NO3 and other molecular features in organic and organometallic compounds. In practice, a synthetic chemist or structural biochemist may become a walking database of H, and chemical shifts. The definition of chemical shift is ... 

Crystal Structures of Organic and Organometallic Compounds. CSDS (Cambridge Structural Database System) [37]... 

Solid state investigations are of great importance in particular in case of studying calixarene and calix-type compounds due to their great ability to form molecular inclusion complexes, co-crystals and supramolecular assemblies. In CSD (Cambridge Structural Database [1]) over 6000 structures of calix-type compounds are deposited so far. Approximately one-third of the entries are organometallic compounds and two-thirds are classified as organic compounds. 

Chickos, J. S. Acree, W. E., Jr. Enthalpies of sublimation of organic and organometallic compounds 1920-2001, J. Phys. Chem. Ref. Data 2002, 31, 537-698 H. Y. Afeefy, J. F. Liebman and S. E. Stein, Neutral Thermochemical Data and J. S. Chickos, Heat of Sublimation Data, in NIST Chemistry Web-Book, NIST Standard Reference Database Number 69, Edited by Linstrom, P. J. Mallard, W. G. March 2003, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http //webbook.nist.gov). 

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