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2-Methyl-carbamoyl-4-{4-[3-(trifluoro-meth-yl)benzamido]phen-oxy}pyridinium 4-methyl-benzene-sulfonate monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C(21)H(17)F(3)N(3)O(3) (+)·C(7)H(7)O(3)S(-)·H(2)O, contains two formula units. In one of the cations, the pyridinium and trifluoro-methyl benzene rings form dihedral angles of 87.42 (8) and 45.92 (8)°, respectively, with the central benzene ring [79.56 (8) and 43.52 (8)° in the other cation]. In the crystal structure, N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds link the ions and water mol-ecules, forming a three-dimensional network.

SUBMITTER: Wang Z

PROVIDER: S-EPMC2979972 | biostudies-literature |

REPOSITORIES: biostudies-literature

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1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

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Project description:In the cation of the title compound, C(18)H(23)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, one ethyl group of the diethyl-amino unit is disordered over two sets of sites in a 0.665 (6):0.335 (6) ratio. The styrylpyridinium unit is nearly planar, with a dihedral angle between the pyridinium and benzene rings of 4.27 (8)°. In the crystal, the anion ring is almost perpendicular to the aromatic rings of the cation; the sulfonate-substituted benzene ring forms dihedral angles of 89.60 (8) and 89.37 (8)°, respectively, with the pyridinium and benzene rings of the cation. In the crystal, the three components are linked into a three-dimensional network by O-H⋯O and C-H⋯O hydrogen bonds. π-π inter-actions with centroid-centroid distances of 3.6999 (9) and 3.7106 (9) Å are also present.

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Project description:In the crystal structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(5)O(6)S(-)·H(2)O, the water mol-ecule acts as an acceptor of bifurcated N-H?O hydrogen bonds from the pyridinium H atom and one H atom of the 2-amino group, forming an R(2) (1)(6) ring. The 3-carb-oxy-4-hy-droxy-benzene-sulfonate anions self-assemble via O-H?O hydrogen bonds, leading to supra-molecular chains along the a axis. These chains and R(2) (1)(6) motifs are linked via O-H?O, N-H?O and C-H?O hydrogen bonds, forming a layer parallel to the ac plane. There is also an intra-molecular O-H?O hydrogen bond in the 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion, generating an S(6) ring motif.

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Project description:In the title hydrated mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(6)S(-)·H(2)O, the ion pairs and water mol-ecules are connected by N-H?O, O-H?O and C-H?O hydrogen bonds, thereby forming a three-dimensional network. There is an intra-molecular O-H?O hydrogen bond in the 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion, which generates an S(6) ring motif.

| S-EPMC3247506 | biostudies-literature

4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate.

Project description:In the title salt, C(8)H(9)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the cation and anion benzene rings is 50.1 (4)°. In the cation, the cyano-methyl group is twisted from the plane of the benzene ring [C-C-C-N = -86 (12)°]. In the crystal, the cations, anions and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a chain along the c axis.

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Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)ClO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 9.85 (5)° between the pyridinium and the benzene rings. The anion is inclined to the cation with the dihedral angles between the benzene ring of the anion and the pyridinium and benzene rings of the cation of 78.33 (6) and 68.73 (6)°, respectively. In the crystal, the cations and anions are arranged alternately into head-to-head ribbons along the c axis, with the cationic ribbons stacked along the b axis. The crystal is consolidated by O-H⋯O hydrogen bonds, weak C-H⋯O and C-H⋯π inter-actions. π-π inter-actions with centroid-centroid distances of 3.6111 (7) and 3.6466 (7) Å are also observed.

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Project description:The asymmetric unit of the title compound, C(5)H(7)N(2) (+)·C(6)H(6)NO(3)S(-)·C(6)H(7)NO(3)S·H(2)O, contains one 4-ammonio-benzene-sulfonate zwitterion ((+)H(3)NC(6)H(4)SO(3) (-)), one 4-amino-benzene-sulfonate anion (H(2)NC(6)H(4)SO(3) (-)), one 4-amino-pyridinium cation and two half-mol-ecules of water, each lying on a twofold rotation axis. The various ions and molecules in the structure are linked through N-H⋯O, N-H⋯N and N-H⋯S hydrogen bonds and C-H-π inter-actions into a three-dimensional framework.

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(E)-2-[4-(Dimethyl-amino)-styr-yl]-1-methyl-pyridinium 4-methyl-benzene-sulfonate monohydrate.

Project description:The cation of the title compound, C(16)H(19)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, exists in the E configuration with respect to the C=C double bond and is essentially planar, the dihedral angle between the pyridinium and benzene rings being 3.55?(13)°. In the crystal, ?-conjugated planes of cations and anions are inclined to each other at 84.30?(11)°. The crystal structure is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions, which link the cations, anions and water mol-ecules into chains along the b axis. These chains are stacked along the a axis by ?-? inter-actions with centroid-centroid distances of 3.6032?(16) and 3.6462?(16)?Å.

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