Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities

Tsirelson, V.G.; Stash, A.I.; Potemkin, V.A.; Rykounov, A.A.; Shutalev, A.D.; Zhurova, E.A.; Zhurov, V.V.; Pinkerton, A.A.; Gurskaya, G.V.; Zavodnik, V.E.

doi:10.1107/S0108768106016326

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

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Figure 3
Laplacian of the electron density in (1) (the plane passes through the N1, N3 and O2 atoms): (a) the map modeled with the multipole experimental parameters for a crystal and superimposed with the gradient field ∇ρ(r). The bond CPs are shown as open circles, while the ring critical points are denoted as triangles. (b) The map computed using single-molecule DFT B3LYP/6-311G(d,p) wavefunctions. Only charge-concentration areas are shown; the line intervals are (2, 4, 8) × 10ⁿ e Å⁻⁵ (−2 ≤ n ≤ 2).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 62| Part 4| July 2006| Pages 676-688

doi:10.1107/S0108768106016326

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