Crystal structure, Hirshfeld surface and frontier mol­ecular orbital analysis of 9-(3-bromo-4-hy­droxy-5-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione

Suresh Babu, N.; Sughanya, V.; Praveenkumar, D.; Sundararajan, M.L.

doi:10.1107/S2056989021010690

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

IUCr IT WDC

home archive editors for authors for readers submit open access

view article

Figure 5
View of the three-dimensional Hirshfeld surface of (I)

plotted over electrostatic potential energy in the range −0.0500 to 0.0500 a.u. using the STO-3 G basis set at the Hartree–Fock level of theory. The hydrogen-bond donors and acceptors are viewed as blue and red regions, respectively, around atoms, corresponding to positive and negative potentials.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 77| Part 11| November 2021| Pages 1170-1174

https://doi.org/10.1107/S2056989021010690

Open

access

Follow Acta Cryst. E

Search IUCr Journals		doi		Advanced search
Author		volume	page