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Benzene-1,2,4,5-tetra-carb-oxy-lic acid bis-(1,3,7-trimethyl-2,3,6,7-tetra-hydro-1H-purine-2,6-dione).

ABSTRACT: The asymmetric unit of the title co-crystal, C10H6O8·2C8H10N4O2, comprises a centrosymmetric benzene-1,2,4,5-tetra-carb-oxy-lic acid (LH4) mol-ecule and a mol-ecule of caffeine in a general position. LH4 is nonplanar, with the dihedral angles between the ring and pendent carb-oxy-lic acid groups being 44.22?(7) and 49.74?(7)°. By contrast, the caffeine mol-ecule is planar (r.m.s. deviation = 0.040?Å). Supra-molecular layers parallel to (-1-10) are sustained by carb-oxy-lic acid O-H?O(carbon-yl) and O-H?N(imidazole) hydrogen bonds, as well as by meth-yl-carbonyl C-H?O inter-actions. These stack via ?-? inter-actions between the benzene and imidazole rings [inter-centroid distance = 3.4503?(10)?Å].

SUBMITTER: Arman HD

PROVIDER: S-EPMC3884421 | biostudies-other | 2013

REPOSITORIES: biostudies-other

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Benzene-1,2,4,5-tetra-carb-oxy-lic acid bis-(1,3,7-trimethyl-2,3,6,7-tetra-hydro-1H-purine-2,6-dione).

Arman Hadi D HD Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130817 Pt 9

The asymmetric unit of the title co-crystal, C10H6O8·2C8H10N4O2, comprises a centrosymmetric benzene-1,2,4,5-tetra-carb-oxy-lic acid (LH4) mol-ecule and a mol-ecule of caffeine in a general position. LH4 is nonplanar, with the dihedral angles between the ring and pendent carb-oxy-lic acid groups being 44.22 (7) and 49.74 (7)°. By contrast, the caffeine mol-ecule is planar (r.m.s. deviation = 0.040 Å). Supra-molecular layers parallel to (-1-10) are sustained by carb-oxy-lic acid O-H⋯O(carbon-yl) ...[more]

PMID: 24427071

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