Thakur, Tejender S. ; Desiraju, Gautam R. (2008) Crystal structure prediction of a co-crystal using a supramolecular synthon approach: 2-methylbenzoic acid-2-amino-4-methylpyrimidine Crystal Growth & Design, 8 (11). pp. 4031-4044. ISSN 1528-7483
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Official URL: http://pubs.acs.org/doi/abs/10.1021/cg800371j
Related URL: http://dx.doi.org/10.1021/cg800371j
Abstract
The crystal structure prediction (CSP) of the 1:1 binary crystal of 2-methylbenzoic acid and 2-amino-4-methylpyrimidine was performed in the recently held fourth blind test (organized by the Cambridge Crystallographic Data Centre) using a supramolecular synthon based approach. Further work was done on this system after the blind test was concluded. A combined quantum mechanical and Cambridge Structural Database (CSD) study of the individual components was carried out to assess the viability of possible synthons both energetically and statistically. CSP of a few selected co-crystals from the CSD and from our own in-house experimental database was carried out in order to standardize the methodology for the prediction of the crystal structure of the target compound. The CSP of the co-crystal was accomplished successfully showing the applicability of a synthon based approach to CSP for this category of substance, especially with a combination of computational and experimental techniques.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 11600 |
Deposited On: | 13 Nov 2010 14:11 |
Last Modified: | 29 May 2011 15:47 |
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