On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives

Rykounov, A.A.; Stash, A.I.; Zhurov, V.V.; Zhurova, E.A.; Pinkerton, A.A.; Tsirelson, V.G.

doi:10.1107/S0108768111033015

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

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Figure 1
Molecular structures of 5-acetyl-4-ethyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2-thione (1), 5-acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-one (2) and ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (3).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 67| Part 5| September 2011| Pages 425-436

doi:10.1107/S0108768111033015

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