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Ammonium 2-(3,4-di-methyl-benzo-yl)benzoate dihydrate.

ABSTRACT: In the anion of the title compound, NH4 (+)·C16H13O3 (-)·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N-H⋯O and O-H⋯O hydrogen bonds link the cations, anions and lattice water mol-ecules into a three dimensional supra-molecular structure.

SUBMITTER: Zhang MH

PROVIDER: S-EPMC3684941 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3,4-Di-methyl-phenyl benzoate.

Project description:In the title compound, C15H14O2, the terminal rings form a dihedral angle of 52.39?(4)°. The mean plane of the central ester group [r.m.s. deviation = 0.0488?Å] is twisted away from the benzene and phenyl rings by 60.10?(4) and 8.67?(9)°, respectively. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming C(6) chains which run along [100].

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Dimeth-yl(4-methyl-phen-yl)ammonium naphthalene-1,5-disulfonate dihydrate.

Project description:The asymmetric unit of the organic-inorganic hybrid salt, 2C(9)H(14)N(+)·C(10)H(6)O(6)S(2) (2-)·2H(2)O, consists of one dimeth-yl(4-methyl-phen-yl)ammonium cation, one half of a naphthalene-1,5-disulfonate anion lying on a crystallographic centre of inversion, and one water mol-ecule. In the crystal, O-H?O(S) and N-H?OH(2) hydrogen bonds link the cations and anions forming ring motifs.

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Dipotassium 4,4'-(hexane-3,4-di-yl)bis-(benzene-sulfonate) dihydrate.

Project description:The anion of the title compound, also called sygethin dihydrate, 2K(+)·C(18)H(20)O(6)S(2) (2-)·2H(2)O, has crystallographic inversion symmetry. The K(+) cation is surrounded by eight O atoms in a distorted cubic coordination geometry, forming extended K-O-S networks. There are also O-H⋯O hydrogen bonds.

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Crystal structure of {[2-hy-droxy-2-(3-meth-oxy-phen-yl)cyclo-hex-yl]meth-yl}di-methyl-ammonium benzoate.

Project description:The title compound, C16H26NO2 (+)·C7H5O2 (-), is a benzoate salt of the painkiller Tramadol. The six-membered cyclo-hexane ring of the cation adopts a slightly distorted chair conformation and carries OH and 3-meth-oxy-phenyl substituents at the 2-position and a protonated methyl-aza-niumylmethyl group at the 3-position. In addition, a weak intra-molecular C-H?O hydrogen bond is observed in the cation. In the crystal, weak O-H?O, N-H?O and C-H?O hydrogen bonds link the components into chains along [010]. A C-H?? contact is also observed.

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Crystal structure of 4-(di-methyl-amino)-pyridinium 4-amino-benzoate dihydrate.

Project description:In the title hydrated mol-ecular salt, C7H11N2 (+)·C7H6NO2 (-)·2H2O, the cation is protonated at the pyridine N atom and the dihedral angle between the benzene ring and the CO2 (-) group in the anion is 8.5 (2)°. In the crystal, the cation forms an N-H⋯O hydrogen bond to the anion and the anion forms two N-H⋯O hydrogen bonds to adjacent water mol-ecules. Both water mol-ecules form two O-H⋯O hydrogen bonds to carboxyl-ate O atoms. In combination, these hydrogen bonds generate a three-dimensional network and two weak C-H⋯π inter-actions are also observed.

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Triethyl-ammonium 3,4-dihy-droxy-benzoate.

Project description:In the title compound, C(6)H(16)N(+)·C(7)H(5)O(4) (-), the hy-droxy groups of the 3,4-dihy-droxy-benzoate anion form O-H?O hydrogen bonds to the carboxyl-ate groups of two adjacent anions, generating layers propagating in the ac plane. The triethyl-ammonium cations lie between these layers, forming N-H?O hydrogen bonds to the carboxyl-ate groups of the anions. The structure is consolidated by weak inter-molecular C-H?O inter-actions.

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2-(1H-Benzotriazol-1-yl)-1-(3-methyl-benzo-yl)ethyl benzoate.

Project description:In the title mol-ecule, C(23)H(19)N(3)O(3), the dihedral angles between the mean plane of the benzotriazole ring system and the benzene and phenyl rings are 9.67?(9) and 86.08?(10)°, respectively. The dihedral angle between the benzene and phenyl rings is 85.89?(11)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into chains along [010].

| S-EPMC2977413 | biostudies-literature

Ethyl 4-[3-(2-methyl-benzo-yl)thio-ureido]benzoate.

Project description:The mol-ecular conformation of the title compound, C(18)H(18)N(2)O(3)S, is stabilized by an intra-molecular N-H⋯O hydrogen bond. The crystal packing shows centrosymmetric dimers connected by N-H⋯S hydrogen bonds. The terminal eth-oxy substituents are statistically disordered [occupancy ratio 0.527 (5):0.473 (5)].

| S-EPMC2970993 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl benzoate.

Project description:In the title quinazolin-4-one derivative, C(23)H(18)N(2)O(3), both the benzoate [dihedral angle = 79.99?(6)°] and the 2-tolyl [89.02?(7)°] groups are close to orthogonal to the central fused ring system. Both aryl groups are orientated towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O, C-H?N and C-H?? inter-actions.

| S-EPMC3295503 | biostudies-literature

Di-n-butyl-ammonium 2-[(3,5-di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]benzoate.

Project description:The title salt, C(8)H(20)N(+)·C(22)H(27)O(3)S(-), is a proton-transfer compound derived from the recently reported parent carb-oxy-lic acid [Alhadi et al. (2010). Acta Cryst. E66, o1787] by the addition of a second equivalent of di-n-butyl-amine, yielding the di-n-butyl-ammonium carboxyl-ate salt. The structure of the carboxyl-ate anion resembles that of the parent carb-oxy-lic acid. The main difference lies in the position of the H atom in the 4-hy-droxy group. In the anion the O-H bond is perpendicular, rather than parallel, to the benzyl ring. This position appears to facilitate hydrogen bonding to an O atom of the carboxyl-ate group of a symmetry-related anion. In addition, there are three N-H⋯O hydrogen bonds. In contrast, the neutral species hydrogen bonds via a carboxylic acid dimer. The dihedral angle between the benzene rings in the anion is 79.19 (7)°.

| S-EPMC3007956 | biostudies-literature

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