Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Day, G.M.; Cooper, T.G.; Cruz-Cabeza, A.J.; Hejczyk, K.E.; Ammon, H.L.; Boerrigter, S.X.M.; Tan, J.S.; Della Valle, R.G.; Venuti, E.; Jose, J.; Gadre, S.R.; Desiraju, G.R.; Thakur, T.S.; van Eijck, B.P.; Facelli, J.C.; Bazterra, V.E.; Ferraro, M.B.; Hofmann, D.W.M.; Neumann, M.A.; Leusen, F.J.J.; Kendrick, J.; Price, S.L.; Misquitta, A.J.; Karamertzanis, P.G.; Welch, G.W.A.; Scheraga, H.A.; Arnautova, Y.A.; Schmidt, M.U.; van de Streek, J.; Wolf, A.K.; Schweizer, B.

doi:10.1107/S0108768109004066

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 9
The four likely hydrogen-bond dimer structures formed between 2-methylbenzoic acid and 2-amino-4-methylpyrimidine. Calculated energies at MP2 (MP2/6-31G** from Ammon) and DFT (B3LYP/6-31G**, from Thakur & Desiraju, 2008

) levels of theory are given, relative to the most stable dimer.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 2| March 2009| Pages 107-125

doi:10.1107/S0108768109004066

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