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2-Amino-5-chloro-pyridine-benzoic acid (1/1).

ABSTRACT: In the title compound, C(5)H(5)ClN(2)·C(7)H(6)O(2), the carboxyl group of the benzoic acid mol-ecule is twisted away from the attached ring by 14.22?(7)°. In the crystal, the 2-amino-5-chloro-pyridine mol-ecules inter-act with the carboxyl groups of benzoic acid mol-ecules through N-H?O and O-H?N hydrogen bonds, forming cyclic R(2) (2)(8) hydrogen-bonded motifs, and linking the mol-ecules into chains parallel to the [001] direction. Neighbouring 2-amino-5-chloro-pyridine mol-ecules are also centrosymmetrically paired through C-H?Cl hydrogen bonds, forming another R(2) (2)(8) motif. The crystal structure is further stabilized by weak C-H?O hydrogen bonds.

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC2983607 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

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2-Amino-5-chloro-pyridine-benzoic acid (1/1).

Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20100210 Pt 3

In the title compound, C(5)H(5)ClN(2)·C(7)H(6)O(2), the carboxyl group of the benzoic acid mol-ecule is twisted away from the attached ring by 14.22 (7)°. In the crystal, the 2-amino-5-chloro-pyridine mol-ecules inter-act with the carboxyl groups of benzoic acid mol-ecules through N-H⋯O and O-H⋯N hydrogen bonds, forming cyclic R(2) (2)(8) hydrogen-bonded motifs, and linking the mol-ecules into chains parallel to the [001] direction. Neighbouring 2-amino-5-chloro-pyridine mol-ecules are also cent ...[more]

PMID: 21580345

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Crystal structures of four isomeric hydrogen-bonded co-crystals of 6-methyl-quinoline with 2-chloro-4-nitro-benzoic acid, 2-chloro-5-nitro-benzoic acid, 3-chloro-2-nitro-benzoic acid and 4-chloro-2-nitro-benzoic acid.

Project description:The structures of the four isomeric compounds of 6-methyl-quinoline with chloro- and nitro-substituted benzoic acids, C7H4ClNO4·C10H9N, namely, 2-chloro-4-nitro-benzoic acid-6-methyl-quinoline (1/1), (I), 2-chloro-5-nitro-benzoic acid-6-methyl-quinoline (1/1), (II), 3-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (III), and 4-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (IV), have been determined at 185-190 K. In each compound, the acid and base mol-ecules are linked by a short hydrogen bond between a carboxyl O atom and an N atom of the base. The O⋯N distances are 2.5452 (12), 2.6569 (13), 2.5640 (17) and 2.514 (2) Å, respectively, for compounds (I)-(IV). In the hydrogen-bonded acid-base units of (I), (III) and (IV), the H atoms are each disordered over two positions with O site:N site occupancies of 0.65 (3):0.35 (3), 0.59 (4):0.41 (4) and 0.48 (5):0.52 (5), respectively, for (I), (III) and (IV). The H atom in the hydrogen-bonded unit of (II) is located at the O-atom site. In all of the crystals of (I)-(IV), π-π inter-actions between the quinoline ring system and the benzene ring of the acid mol-ecule are observed. In addition, a π-π inter-action between the benzene rings of adjacent acid mol-ecules and a C-H⋯O hydrogen bond are observed in the crystal of (I), and C-H⋯O hydrogen bonds and O⋯Cl contacts occur in the crystals of (III) and (IV). These inter-molecular inter-actions connect the acid and base mol-ecules, forming a layer structure parallel to the bc plane in (I), a column along the a-axis direction in (II), a layer parallel to the ab plane in (III) and a three-dimensional network in (IV). Hirshfeld surfaces for the title compounds mapped over d norm and shape index were generated to visualize the weak inter-molecular inter-actions.

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