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4-Chloro-benzoic acid-quinoline (1/1).

ABSTRACT: In the title compound, C(7)H(5)ClO(2)·C(9)H(7)N, the 4-chloro-benzoic acid mol-ecule is almost planar, with a dihedral angle of 2.9?(14)° between the carb-oxy group and the benzene ring. In the crystal, the two components are connected by an O-H?N hydrogen bond. In the hydrogen-bonded unit, the dihedral angle between the quinoline ring system and the benzene ring of the benzoic acid is 44.75?(4)°. The two components are further linked by inter-molecular C-H?O hydrogen bonds, forming a layer parallel to the ab plane.

SUBMITTER: Gotoh K

PROVIDER: S-EPMC3011561 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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4-Chloro-benzoic acid-quinoline (1/1).

Gotoh Kazuma K Katagiri Kaori K Ishida Hiroyuki H

Acta crystallographica. Section E, Structure reports online 20101117 Pt 12

In the title compound, C(7)H(5)ClO(2)·C(9)H(7)N, the 4-chloro-benzoic acid mol-ecule is almost planar, with a dihedral angle of 2.9 (14)° between the carb-oxy group and the benzene ring. In the crystal, the two components are connected by an O-H⋯N hydrogen bond. In the hydrogen-bonded unit, the dihedral angle between the quinoline ring system and the benzene ring of the benzoic acid is 44.75 (4)°. The two components are further linked by inter-molecular C-H⋯O hydrogen bonds, forming a layer para ...[more]

PMID: 21589484

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2-Chloro-4-nitro-benzoic acid-quinoline (1/1).

Project description:In the title compound, C(7)H(4)ClNO(4)·C(9)H(7)N, the two components are connected by an O-H⋯N hydrogen bond. In the hydrogen-bonded unit, the dihedral angle between the quinoline ring system and the benzene ring of benzoic acid is 3.15 (7)°. In the crystal, units are linked by inter-molecular C-H⋯O hydrogen bonds, forming a tape along the c axis. The tapes are stacked along the b axis through a C-H⋯O hydrogen bond into a layer parallel to the bc plane.

| S-EPMC3247614 | biostudies-literature

Crystal structures of 3-chloro-2-nitro-benzoic acid with quinoline derivatives: 3-chloro-2-nitro-benzoic acid-5-nitro-quinoline (1/1), 3-chloro-2-nitro-benzoic acid-6-nitro-quinoline (1/1) and 8-hy-droxy-quinolinium 3-chloro-2-nitro-benzoate.

Project description:The structures of three compounds of 3-chloro-2-nitro-benzoic acid with 5-nitro-quinoline, (I), 6-nitro-quinoline, (II), and 8-hy-droxy-quinoline, (III), have been determined at 190 K. In each of the two isomeric compounds, (I) and (II), C7H4ClNO4·C9H6N2O2, the acid and base mol-ecules are held together by O-H⋯N and C-H⋯O hydrogen bonds. In compound (III), C9H8NO+·C7H3ClNO4 -, an acid-base inter-action involving H-atom transfer occurs and the H atom is located at the N site of the base mol-ecule. In the crystal of (I), the hydrogen-bonded acid-base units are linked by C-H⋯O hydrogen bonds, forming a tape structure along the b-axis direction. Adjacent tapes, which are related by a twofold rotation axis, are linked by a third C-H⋯O hydrogen bond, forming wide ribbons parallel to the (03) plane. These ribbons are stacked via π-π inter-actions between the quinoline ring systems [centroid-centroid distances = 3.4935 (5)-3.7721 (6) Å], forming layers parallel to the ab plane. In the crystal of (II), the hydrogen-bonded acid-base units are also linked into a tape structure along the b-axis direction via C-H⋯O hydrogen bonds. Inversion-related tapes are linked by further C-H⋯O hydrogen bonds to form wide ribbons parallel to the (08) plane. The ribbons are linked by weak π-π inter-actions [centroid-centroid distances = 3.8016 (8)-3.9247 (9) Å], forming a three-dimensional structure. In the crystal of (III), the cations and the anions are alternately linked via N-H⋯O and O-H⋯O hydrogen bonds, forming a 21 helix running along the b-axis direction. The cations and the anions are further stacked alternately in columns along the a-axis direction via π-π inter-actions [centroid-centroid distances = 3.8016 (8)-3.9247 (9) Å], and the mol-ecular chains are linked into layers parallel to the ab plane through these inter-actions.

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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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Crystal structures of the two isomeric hydrogen-bonded cocrystals 2-chloro-4-nitro-benzoic acid-5-nitro-quinoline (1/1) and 5-chloro-2-nitro-benzoic acid-5-nitro-quinoline (1/1).

Project description:The structures of two isomeric com-pounds of 5-nitro-quinoline with chloro- and nitro-substituted benzoic acid, namely, 2-chloro-4-nitro-benzoic acid-5-nitro-quinoline (1/1), (I), and 5-chloro-2-nitro-benzoic acid-5-nitro-quinoline (1/1), (II), both C7H4ClNO4·C9H6N2O2, have been determined at 190?K. In each com-pound, the acid and base mol-ecules are held together by an O-H?N hydrogen bond. In the crystal of (I), the hydrogen-bonded acid-base units are linked by a C-H?O hydrogen bond, forming a tape structure along [10]. The tapes are stacked into a layer parallel to the ab plane via N-O?? inter-actions between the nitro group of the base mol-ecule and the quinoline ring system. The layers are further linked by other C-H?O hydrogen bonds, forming a three-dimensional network. In the crystal of (II), the hydrogen-bonded acid-base units are linked into a wide ribbon structure running along [10] via C-H?O hydrogen bonds. The ribbons are further linked via another C-H?O hydrogen bond, forming a layer parallel to (110). Weak ?-? inter-actions [centroid-centroid distances of 3.7080?(10) and 3.7543?(9)?Å] are observed between the quinoline ring systems of adjacent layers. Hirshfeld surfaces for the 5-nitro-quinoline mol-ecules of the two com-pounds mapped over shape index and d norm were generated to visualize the weak inter-molecular inter-actions.

| S-EPMC6829746 | biostudies-literature

Crystal structures of iso-quinoline-3-chloro-2-nitro-benzoic acid (1/1) and isoquinolinium 4-chloro-2-nitro-benzoate.

Project description:In each of the title isomeric compounds, C9H7.3N·C7H3.7ClNO4, (I), and C9H8N·C7H3ClNO4, (II), of iso-quinoline with 3-chloro-2-nitro-benzoic acid and 4-chloro-2-nitro-benzoic acid, the two components are linked by a short hydrogen bond between a base N atom and a carb-oxy O atom. In the hydrogen-bonded unit of (I), the H atom is disordered over two positions with N and O site occupancies of 0.30 (3) and 0.70 (3), respectively, while in (II), an acid-base inter-action involving H-atom transfer occurs and the H atom is located at the N site. In the crystal of (I), the acid-base units are connected through C-H⋯O hydrogen bonds into a tape structure along the b-axis direction. Inversion-related adjacent tapes are further linked through π-π inter-actions [centroid-centroid distances = 3.6389 (7)-3.7501 (7) Å], forming a layer parallel to (001). In the crystal of (II), the acid-base units are connected through C-H⋯O hydrogen bonds into a ladder structure along the a-axis direction. The ladders are further linked by another C-H⋯O hydrogen bond into a layer parallel to (001).

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2-Amino-4-chloro-benzoic acid.

Project description:The title compound, C(7)H(6)ClNO(2), is almost planar, with an r.m.s. deviation of 0.040?Å. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of O-H?O hydrogen bonds. These dimers are stacked along [010].

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Project description:The title compound, C7H2ClF3O2, was prepared by the chlorination of 3-amino-2,4,5-trifluoro-benzoic acid. The carboxyl group is twisted relative to the benzene ring by 6.8?(1)°. In the crystal, pairs of O-H?O hydrogen bonds link mol-ecules into typical centrosymmetric carb-oxy-lic acid dimers. These dimers are arranged into sheets parallel to (-103).

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2-Chloro-6-fluoro-benzoic acid.

Project description:The title compound, C(7)H(4)ClFO(2), is a twofold halogenated derivative of benzoic acid. The C-C-C angles within the aromatic moiety cover a range 116.11?(14)-123.96?(15)°, with the maximum and the minimum value next to each other. In the crystal, O-H?O hydrogen bonds form carb-oxy-lic acid dimers, which are further connected by C-H?F contacts into undulating sheets perpendicular to the a axis.

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4-Amino-2-chloro-benzoic acid.

Project description:The title compound, C(7)H(6)ClNO(2), crystallizes with two roughly planar mol-ecules in the asymmetric unit (r.m.s. deviations = 0.073 and 0.074 Å). The amine H atoms of the two mol-ecules have opposite orientations. In the crystal, mol-ecules are linked into dimers by pairs of O-H⋯O hydrogen bonds, generating R(2) (2)(8) loops. N-H⋯N and N-H⋯Cl hydrogen bonds link the dimers into a three-dimensional network. The crystal studied was found to be a racemic twin.

| S-EPMC3200755 | biostudies-literature

2-Chloro-quinoline-3-carboxylic acid.

Project description:The crystal structure of the title compound, C(10)H(6)ClNO(2), can be described by two types of crossed layers which are parallel to (110) and (10). The crystal packing is stabilized by inter-molecular C-H?O and O-H?N hydrogen bonds, resulting in the formation of a two-dimensional network and reinforcing the cohesion of the structure.

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