The Cambridge Structural Database CSD

The two major databases containing information obtained from X-ray structure analysis of small molecules are the Cambridge Structural Database (CSD) [25] and the Inorganic Crystal Structure Database (ICSD) [26] both are available as in-house versions. CSD provides access to organic and organometallic structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished. The ICSD contains inorganic structures. 

The Cambridge Structural Database (CSD) contains crystal structure information... 

Definitive proof of the structure of porphine in the solid state awaits a variable-temperature crystallographic (X-ray or neutron diffraction) study the analysis of the anisotropic displacement factors (ADP) should disclose any rotational motion or its absence as well as determine the positions of the inner hydrogens. A search in the September 1998 version of the Cambridge Structural Database [CSD (91MI187)] showed that the only structures of porphine (codename PORPIN) were obtained in 1965 and 1972. 

Two new computer-based resources were launched in the 1970s. One was the Cambridge Structural Database (CSD) [55], and the other was the Protein... 

XB is a particularly directional interaction, more directional than HB. The angle between the covalent and non-covalent bonds around the halogen in D- X-Y is approximately 180° [48]. As discussed above, the origin of this directionality is in the anisotropic distribution of electron density around the halogen atom. Figure 5 shows the Cambridge Structure Database (CSD, ver-... 

Typical Ni—L bond lengths have been extracted from the Cambridge Structure Database (CSD) and listed in tabular form.321 Also, Ni11—L bond lengths from the CSD have been analyzed by the BDBO technique, which is related to the bond valence model (BVM) where the total bond order is equal to the oxidation state of any atom.322 Selected mean Ni—L distances from the CSD source are collected in Table 2. 

Information on structure and bonding in alkali metal species with group 14, 15, and 16 ligands has been mainly focused on lithium derivatives the heavier analogs have been dealt with to a much-reduced extent. As mentioned in a 2004 review article,11 a search in the Cambridge Structural Database (CSD) revealed 778 structures with an Li-C bond, but only 197 with an Na-C, 235 with a K-C, 57 with an Rb-C, and just 31 with a Cs-C bond. 

Table 2 Comparison of average C-0 structural parameters (A) for neutral and partially deprotonated polycarboxylic acids as extracted from the Cambridge Structural Database (CSD) ...

Following two earlier, more general studies of copper(II) coordination complexes (4,55), a comprehensive LFMM study of the Jahn-Teller effect in CunN6 systems was undertaken (36) based on a selection of structures from the Cambridge Structural Database (CSD) (56,57). AOM parameters had previously been derived based on ligand field analyses of d-d spectral data (32). Agreement between theory and experiment is good (Fig. 14). 

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%... 

Systematic retrosynthetic pathways may be deduced with the Cambridge Structural Database (CSD) to design new recognition patterns using both strong and weak interactions There is no systematic set of protocols for the identification of new recognition patterns much depends on individual style and preferences... 

An early compilation of X-ray data for heterocyclic compounds <1972PMH(5)1> contains many examples of six-membered rings. More recent data are contained in the Cambridge Structural Database (CSD) . Determination of structures by X-ray crystallography is now routine and details of structures of specific heterocycles are best found using the CSD or by consulting the appropriate chapters in the three editions of Comprehensive Heterocyclic Chemistry. 

A summary of bond lengths and angles from X-ray structures of heterocyclic compounds studied up to 1970 has been published <1972PMH(5)1>. This compilation contains many examples, particularly of furans, thiophenes, and pyrroles and their benzo derivatives further examples are contained in the appropriate chapters of the three editions of Comprehensive Heterocyclic Chemistry. The Cambridge Structural Database (CSD) maintains a comprehensive collection of heterocyclic structures. 

Scheme 3 Relative percentages of organic, organometallic and coordination polymorphic compounds present in the Cambridge Structural Database (CSD, version October 2001) [20a],...

Since 1995, more than 250 single-crystal X-ray structures of organic compounds (excluding their metal complexes) relevant for this chapter were deposited in the Cambridge Structural Database (CSD). Therefore, only brief overview of the reported structures is given here. 

Factors like volatility of the substance, size and complexity of the molecules, and parameter correlation affect the limits of applicability of ED and MW. X-ray crystallography, on the other hand, has become a routine tool for structure elucidation (structure now in Ruzicka s interpretation), and geometrical data are often not printed in the journal but are deposited as supplementary material. Structural data of free molecules are available in printed form " and in a database at the University of Ulm, and crystal-phase data are found in the Cambridge Structural Database (CSD). 

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