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Caffeine-N-phthaloyl-β-alanine (1/1).

Bhatti MH, Yunus U, Shah SR, Flörke U - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol-ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively.In the crystal, the two mol-ecules are linked via an O-H⋯N hydrogen bond involving the intact carb-oxy-lic acid (COOH) group.The H atoms of a methyl group of the caffeine mol-ecule are disordered over two sets of sites of equal occupancy.

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ABSTRACT
The title co-crystal [systematic name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1/1)], C(8)H(10)N(4)O(2)·C(11)H(9)NO(4), is the combination of 1:1 adduct of N-phthaloyl-β-alanine with caffeine. The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol-ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively. In the crystal, the two mol-ecules are linked via an O-H⋯N hydrogen bond involving the intact carb-oxy-lic acid (COOH) group. The crystal structure is consolidated by C-H⋯O inter-actions. The H atoms of a methyl group of the caffeine mol-ecule are disordered over two sets of sites of equal occupancy.

No MeSH data available.


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The molecular structure of the title adduct with the atom numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are presented as small spheres of arbitrary radius.
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Fap1: The molecular structure of the title adduct with the atom numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are presented as small spheres of arbitrary radius.


Caffeine-N-phthaloyl-β-alanine (1/1).

Bhatti MH, Yunus U, Shah SR, Flörke U - Acta Crystallogr Sect E Struct Rep Online (2012)

The molecular structure of the title adduct with the atom numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are presented as small spheres of arbitrary radius.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379448&req=5

Fap1: The molecular structure of the title adduct with the atom numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are presented as small spheres of arbitrary radius.
Bottom Line: The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol-ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively.In the crystal, the two mol-ecules are linked via an O-H⋯N hydrogen bond involving the intact carb-oxy-lic acid (COOH) group.The H atoms of a methyl group of the caffeine mol-ecule are disordered over two sets of sites of equal occupancy.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The title co-crystal [systematic name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1/1)], C(8)H(10)N(4)O(2)·C(11)H(9)NO(4), is the combination of 1:1 adduct of N-phthaloyl-β-alanine with caffeine. The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol-ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively. In the crystal, the two mol-ecules are linked via an O-H⋯N hydrogen bond involving the intact carb-oxy-lic acid (COOH) group. The crystal structure is consolidated by C-H⋯O inter-actions. The H atoms of a methyl group of the caffeine mol-ecule are disordered over two sets of sites of equal occupancy.

No MeSH data available.


Related in: MedlinePlus