Cambridge Structural Database searching

G. Barr, W. Dong, C. J. Gilmore, A. Parkin and C. C. Wilson, dSNAP a computer program to cluster and classify Cambridge Structural Database searches, J. Appl. 

We can contrast these methods using the data shown in Figure 9.30, which were obtained by searching the Cambridge Structural Database for the ribose phosphate fragment also shown... 

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. 

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. 

Studied the orientations of groups near the C-S-C group in a variety of crystal structures containing it the Cambridge Structural Database (Allen et al., 1979) was searched for this information. Not only did these investigators find that the sulfur atom appeared to have a different radius in different directions but they found that nucleophiles and electrophiles approach it from different directions (Fig. 9). 

F.H. Allen, O. Kennard, 3D search and research using the Cambridge Structural Database. Chem. Des. Autom. News 8, 31-37 (1993)... 

Overall, the formation of pentacoordinated complexes is favored by chelating and particularly by polydentate macrocyclic ligands. A search in the Cambridge Structural Database reveals that many of the structurally characterized five-coordinated Pd(II) compounds contain macrocyclic or rigid polydentate ligands, S, N, and P donor atoms being dominant. Complexes (23), (24) and (25) are typical examples. 

Figure 16 Yearly number of publications in the CJACS file mentioning the Cambridge Structural Database or the Protein Data Bank. The search queries for each curve were (1) protein w)data(w)bank, (2) xplor or x(w)plor, and (3) cam-bridge(w)structural(w)database. To minimize extraneous hits and to ensure have comparable curves, alternate names of the databases, such as CSD, Brookhaven, or PDB, were not used.

Programs of Dr. Paul A. Bartlett to convert Cambridge Structural Database to one with bond vectors and to search the latter for specified vector relationships. UNIX workstations. TRIAD database of more than 400,000 energy-minimized tricyclic structures for automated design and ILIAD database of more than 100,000 energy-minimized linking structures in MacroModel, CAVEAT, MDL, SYBYL, and PDB formats. Silicon Graphics, IBM RS/6000, and Sun. 

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