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Redetermination of the salt hexa-methyl-ene-tetra-minium fumarate.

Lemmerer A - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position.The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid.In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure.

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Affiliation: Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Private Bag 3, PO WITS, 2050 Johannesburg, South Africa.

ABSTRACT
THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 3,5,7-triaza-1-azoniatricyclo-[3.3.1.1(3,7)]decane (E)-3-carb-oxy-prop-2-enoate], C(6)H(13)N(4) (+)·C(4)H(3)O(4) (-), had been determined previously by Bowes et al. [Acta Cryst. (2003), B59, 100-117]. Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position. The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid. In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure. In the crystal, the ions assemble in the solid state, forming chains via N(+)-H⋯O(-) and O-H⋯O(-) hydrogen bonds, which are linked into a three-dimensional network by C-H⋯O inter-actions.

No MeSH data available.


Related in: MedlinePlus

Packing diagram of the four C(7) chains in the unit cell.
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Fap3: Packing diagram of the four C(7) chains in the unit cell.


Redetermination of the salt hexa-methyl-ene-tetra-minium fumarate.

Lemmerer A - Acta Crystallogr Sect E Struct Rep Online (2010)

Packing diagram of the four C(7) chains in the unit cell.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3050185&req=5

Fap3: Packing diagram of the four C(7) chains in the unit cell.
Bottom Line: Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position.The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid.In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure.

View Article: PubMed Central - HTML - PubMed

Affiliation: Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Private Bag 3, PO WITS, 2050 Johannesburg, South Africa.

ABSTRACT
THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 3,5,7-triaza-1-azoniatricyclo-[3.3.1.1(3,7)]decane (E)-3-carb-oxy-prop-2-enoate], C(6)H(13)N(4) (+)·C(4)H(3)O(4) (-), had been determined previously by Bowes et al. [Acta Cryst. (2003), B59, 100-117]. Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position. The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid. In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure. In the crystal, the ions assemble in the solid state, forming chains via N(+)-H⋯O(-) and O-H⋯O(-) hydrogen bonds, which are linked into a three-dimensional network by C-H⋯O inter-actions.

No MeSH data available.


Related in: MedlinePlus