Dear MS users,

I would like to construct a crystal lattice as per the parameters given in table 1 of the given paper. For molecule I-8, I am able to construct the crystal and the density was exactly same as the reference paper. But for I-9 which is a mixture of two conformations I-9A and I-9B (Fig. 3), I am unable to match the density. Density of my system is about 1.516 while in the paper it is 1.137. The packing of molecules (arrangement) is also different (in my construction there is an overlap, figure attached).

In order to construct the crystal as a mixture of two conformations, I construct the crystal structure using one conformation then I paste the second conformation into the crystal structure. I don’t know if it is an appropriate method. Please suggest me how can I construct the crystal structure as a mixture of two molecules (in my case two conformations) and how can I achieve the density as per the reference paper.

Conformations are also attached.

Thanks in advance

Anant

Reference Paper:

http://www.sciencedirect.com/science/article/pii/S0022286004003461