Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumiso­flavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinum­isoflavone

Kingsford-Adaboh, R.; Dittrich, B.; Hübschle, C.B.; Gbewonyo, W.S.K.; Okamoto, H.; Kimura, M.; Ishida, H.

doi:10.1107/S0108768106019616

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

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Figure 2
Electrostatic potential of the three molecules, all mapped on an 0.5 e Å⁻³ iso-surface of electron density using the same scale (maximum negative value: −0.05 e Å⁻¹; maximum positive value: 1.5 e Å⁻¹ according to colour code). (a1) is calculated directly from the wavefunction; (a2), (b) and (c) are derived from the multipole-projected invariom database entries. (a1) and (a2) are (1); (b) is (2); (c) is (3).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 62| Part 5| September 2006| Pages 843-849

doi:10.1107/S0108768106019616

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