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 4
Distribution of the r.m.s. deviations for electron-density curvatures λ₁, λ₂ and λ₃ computed for different combinations of methods: (a) model/CRYSTAL98 – model/experimental; (b) DFT/molecule – model/CRYSTAL98; (c) DFT/molecule – model/experimental; (d) DFT/molecule –HF/molecule; (e) HF/molecule – model/CRYSTAL98; (f) HF/molecule – model/experimental.

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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