Ab initio structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data – a combined use of X-ray, molecular and solid-state DFT study

Smrčok, Ľ.; Jorík, V.; Scholtzová, E.; Milata, V.

doi:10.1107/S0108768107006568

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

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Figure 1
Atom-labeling scheme in a molecule of the title compound. Structure solution involved variation of the following torsional angles: τ₁ = C₁₁—C₁₀—N₁—C₉ and τ₂ = C₁₀—N₁—C₉—C₅. The numbers above the bonds are Wiberg bond orders calculated for the isolated molecule using the NBO formalism. Arrows indicate the predicted electron-density transfer.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 63| Part 3| May 2007| Pages 477-484

doi:10.1107/S0108768107006568

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