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

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Figure 7
Potential energy surface of (1) calculated at the B3LYP/6-311++G(d,p) level by independently rotating around the dihedral angles θ₁ and θ₂ in steps of 10°. The position of the lowest energy conformer corresponding to the crystal structure is marked by an asterisk.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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

doi:10.1107/S2052520615023690

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