Cynarine monohydrate from synchrotron powder X-ray diffraction data.

Autor: Kaduk JA; Department of Physics, North Central College, 131 S. Loomis St., Naperville, IL 60540, USA., Boaz NC; Department of Chemistry, North Central College, 131 S. Loomis St., Naperville, IL 60540, USA., Markun EL; Department of Chemistry, North Central College, 131 S. Loomis St., Naperville, IL 60540, USA., Gindhart AM; ICDD, 12 Campus Blvd, Newtown Square, PA 19073, USA., Blanton TN; ICDD, 12 Campus Blvd, Newtown Square, PA 19073, USA.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section C, Structural chemistry [Acta Crystallogr C Struct Chem] 2022 Feb 01; Vol. 78 (Pt 2), pp. 101-106. Date of Electronic Publication: 2022 Jan 25.
DOI: 10.1107/S2053229622000687
Abstrakt: The crystal structure of cynarine monohydrate (systematic name: 1,3-bis{[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid monohydrate), C 25 H 24 O 12 ·H 2 O, has been solved and refined using synchrotron powder X-ray diffraction data, and optimized using density functional techniques. Despite being purchased as anhydrous, cynarine crystallizes as a monohydrate and the crystal structure is characterized by alternating layers of hydrocarbon and hydrogen-bonding interactions parallel to the bc plane. Hydrogen bonds are significant in the crystal structure. The carboxylic acid group forms a strong intermolecular hydrogen bond to a hydroxy group of the quinic acid ring. Most of the hydroxy groups act as donors in O-H...O hydrogen bonding to carbonyl O atoms. One hydroxy group participates in bifurcated hydrogen bonds, one to a hydroxy group on the quinic acid ring and the other, an intramolecular interaction, to another hydroxy group. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File (PDF-4).
Databáze: MEDLINE
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