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2,6-Diamino-4-chloro-pyrimidine-benzoic acid (1/1).

ABSTRACT: The benzoic acid mol-ecule of the title compound, C4H5ClN4·C7H6O2, is approximately planar, with a dihedral angle of 1.28?(9)° between the carb-oxy group and the benzene ring. In the crystal, two acid and two base mol-ecules are linked through N-H?O and O-H?N hydrogen bonds, forming a centrosymmetric 2 + 2 unit with R2(2)(8) and R4(2)(8) motifs. These units are further linked through a pair of N-H?N hydrogen bonds into a tape structure along [1-20]. The crystal structure also features weak ?-? [centroid-centroid distance = 3.5984?(11)?Å] and C-H?? inter-actions.

SUBMITTER: Thanigaimani K

PROVIDER: S-EPMC3589022 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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2,6-Diamino-4-chloro-pyrimidine-benzoic acid (1/1).

Thanigaimani Kaliyaperumal K Khalib Nuridayanti Che NC Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

The benzoic acid mol-ecule of the title compound, C4H5ClN4·C7H6O2, is approximately planar, with a dihedral angle of 1.28 (9)° between the carb-oxy group and the benzene ring. In the crystal, two acid and two base mol-ecules are linked through N-H⋯O and O-H⋯N hydrogen bonds, forming a centrosymmetric 2 + 2 unit with R2(2)(8) and R4(2)(8) motifs. These units are further linked through a pair of N-H⋯N hydrogen bonds into a tape structure along [1-20]. The crystal structure also features weak π-π [ ...[more]

PMID: 23476258

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