Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

Wang, A.; Ashurov, J.; Ibragimov, A.; Wang, R.; Mouhib, H.; Mukhamedov, N.; Englert, U.

doi:10.1107/S2052520615023690

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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 3
Cross section through the PES for (1) calculated at the B3LYP/6-311++G(d,p) level of theory; θ₁ = −90°, θ₂ in steps of 10° (see Fig. 2

for the definition of θ₁ and θ₂). Note the close vicinity between the molecular structure in the crystal (red box) and the theoretical minimum energy structure (black circle).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 1| January 2016| Pages 142-150

doi:10.1107/S2052520615023690

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page