Beilstein J. Org. Chem.2010,6, 1002–1014, doi:10.3762/bjoc.6.113
solution was obtained via direct methods and refined [34] by full-matrix least-squares on F2, with hydrogens included in idealised positions. There is rotational disorder of a thiophene moiety in 28, where C10 and S4 occupy the same position in the ring with a site occupancy of 50%. Supplementary data for
Beilstein J. Org. Chem.2008,4, No. 23, doi:10.3762/bjoc.4.23
occupancy. Tetramer 9a does not suffer from this ambiguity; it is approximately an open dimer of Ci dimers with large θ of alternating sign. The molecules in the trimer and tetramer are unrelated by symmetry; Z' = 3 and 4 respectively.
A comparison of the calculated stabilities of the sets of hydrogen-bound
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Graphical Abstract
Figure 1: 1: An intuitive prediction regarding the relationship between crude hydrogen bond donor/acceptor di...