CrystEngComm, 2017,19, 3737-3745 [ doi:10.1039/C7CE00738H ]
We present here the crystallisation outcomes for 319 publicly available compounds in up to 18 different solvents spread over 5710 individual single solvent evaporation trials. The recorded data is part of a much larger, corresponding in-house database and includes both positive as well as negative crystallisation … Read the rest
Congratulations to Part II students Laura Fenwick and James Walker who both won poster prizes awarded by the Chemical Crystallography Group of the British Crystallographic Association at the Annual Spring Meeting in Lancaster.
Laura’s poster “Measuring and controlling dissolution rates of pharmaceutical materials by co-crystal formation” reported dissolution rate studies of tablets of pure paracetamol … Read the rest
The CRYSTALS v14.6236 installer is now available.
This update fixes a number of bugs and eliminates a few mysterious crashes. Please report problems. The minor component or the version number now refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between v14.5841 and 14.6236… Read the rest
J. Chem. Inf. Model., 2016, 56 (12), 2347–2352 doi: 10.1021/acs.jcim.6b00565
A new molecular descriptor, nConf20, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available 2-dimensional descriptors for quantifying the flexibility of a particular molecule are the rotatable bond count (RBC) and the Kier flexibility index. 
The short video below runs through one of the demo structures that is included with the CRYSTALS structure analysis package from data import to production of CIF files. It is a quick introduction to the features available and does not go into great detail. If you're looking for a quick overview of a structure analysis, then start here.
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The sixth Moroccan school of Crystallography was held in November 2016 at Université Moulay Ismaïl in the historic Moroccan city of Meknes. Richard Cooper gave a lecture on Structure Validation and Visualisation and a one day workshop on Refinement and Validation using the CRYSTALS software.… Read the rest
Journal of the American Chemical Society 2016, 138(40), 13314-13325 [doi:10.1021/jacs.6b07501]
Hydrogen bonding with fluoride is a key interaction encountered when analyzing the mode of action of 5′-fluoro-5′-deoxyadenosine synthase, the only known enzyme capable of catalyzing the formation of a C-F bond from F–. Further understanding of the effect … Read the rest
Acta. Cryst. (2016) B72 661-683 (Feature Article) [ doi:10.1107/S2052520616012890 ]
Direct determination of the Flack parameter as part of the structure refinement procedure usually gives different, though similar, values to post-refinement methods. The source of this discrepancy has been probed by analysing a range of data sets taken from the recent literature. Most significantly, … Read the rest
Acta. Cryst. (2016) B72(4), 439-459 [ doi:10.1107/S2052520616007447 ] A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, … Read the rest
The 2016 British Crystallographic Meeting Spring Meeting took place at the University of Nottingham from 4th – 7th April. Contributions from Chem. Cryst. staff and students were:
Jerome G. P. Wicker, Bill I. F. David & Richard I. Cooper
When will it Crystallise? (Talk in session: From Amorphous to Crystal)
Jo Baker & Richard … Read the rest
