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Tert-Butyl-ammonium 2,3,4,5-tetra-chloro-6-methoxy-carbonyl-benzoate.

ABSTRACT: In the title compound, C(4)H(12)N(+)·C(9)H(3)Cl(4)O(4) (-), the benzene ring forms dihedral angles of 62.4 (2) and 64.0 (3)°, respectively, with the essentially planar methoxy-carbonyl and carboxyl-ate groups. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds connect anions and cations, forming one-dimensional chains along [010].

SUBMITTER: Li J

PROVIDER: S-EPMC2959952 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Tetra-butyl-ammonium 4-hy-droxy-benzoate dihydrate.

Project description:In the title compound, (n-C(4)H(9))(4)N(+)·C(7)H(5)O(3) (-)·2H(2)O, the carboxyl-ate group is twisted slightly out of the plane of the attached benzene ring, the two C-C-C-O torsion angles being -8.9?(2) and -10.7?(2)°. The anion inter-acts with two water mol-ecules through several O-H?O hydrogen bonds, forming wide ribbons along the a axis constructed from two anion-water chains. These ribbons are contained between unclosed diamond-like (16.2 × 15.0?Å) channels constructed by four rows of tetra-butyl-ammonium cations, which are arranged along the [011] and [01[Formula: see text]] directions.

| S-EPMC3152085 | biostudies-other

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

2-(4-Bromo-benz-yl)-5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene.

Project description:In the title compound, C(55)H(69)BrO(4), the calixarene mol-ecule displays a 'partial cone' conformation bearing the lateral substituent in a sterically favorable equatorial arrangement between two syn-orientated arene units. The crystal packing is stabilized by weak C-H?? contacts, involving one tert-butyl group, and ?-stacking inter-actions of the lateral bromo-benzene units [centroid-centroid distance = 3.706?(1)?Å].

| S-EPMC2969344 | biostudies-literature

25,26,27,28-Tetra-butoxy-5,11,17,23-tetra-tert-butyl-calix[4]arene chloro-form tetra-solvate dihydrate.

Project description:The title compound, C(60)H(88)O(4)·4CHCl(3)·2H(2)O, is the alkyl-ated product of 5,11,17,23-tetra-tert-butyl-calix[4]arene. It adopts a distorted cone conformation which leads to an open cavity. All the phenolic rings are tilted so that their tert-butyl groups are pitched away from the calix cavity. Two opposite aromatic rings are close to being perpendicular to one another [dihedral angle 85.0?(2)°], while the other pair of opposite rings is almost parallel [dihedral angle 8.1?(2)°], and adjacent phenolic rings are almost perpendicular [dihedral angles 82.4?(1) or 87.9?(1)°]. In the crystal, the water molecule and calixarene interact by way of O-H?O hydrogen bonds.

| S-EPMC2969488 | biostudies-literature

Tetra-butyl-ammonium butyl-tetra-chlorido-stannate(IV).

Project description:In the title compound, [N(C4H9)4][Sn(C4H9)Cl4], the Sn(IV) atom of the stannate anion has a trigonal-bipyramidal coordination sphere by two Cl atoms and one butyl chain in the equatorial plane and by two Cl atoms in the apical positions. Two of the four butyl chains of the tetra-butyl-ammonium cation are partially disordered, each with refined site occupancies of 0.691?(6):0.309?(6). Weak C-H?Cl hydrogen-bonding inter-actions help to consolidate the crystal packing, as well as a short Cl?Cl inter-action of 3.295?(2)?Å.

| S-EPMC3790365 | biostudies-literature

Dicyclo-hexyl-ammonium 2-methoxy-benzoate.

Project description:The asymmetric unit of the title compound, C(12)H(24)N(+)·C(8)H(7)O(3) (-), contains one dicyclo-hexyl-ammonium cation and one 2-methoxy-benzoate anion. Two cations and two anions are linked together to form a four-ion cluster through a set of N-H?O hydrogen bonds. Weak C-H?O hydrogen bonds connect the clusters into chains that are stacked along the crystallographic c axis.

| S-EPMC2961178 | biostudies-literature

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene dichloro-methane hemisolvate.

Project description:In the title compound, C(48)H(64)O(4)·0.5CH(2)Cl(2), both crystallographically independent calixarene mol-ecules display a partial cone conformation. Their crystal packing is stabilized by C-H?? contacts involving the meth-oxy groups. The solvent mol-ecule is located inter-stitially between two calixarene units with C-H?Cl contacts to meth-oxy and tert-butyl groups. One tert-butyl residue of each calixarene mol-ecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulting in bond distances that deviate from ideal values. The tetra-mer calixarene mol-ecules present models with approximate non-crystallographic C(s) symmetry.

| S-EPMC2960888 | biostudies-other

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-kis[2-(2-chloro-ethoxy)eth-oxy]-2,8,14,20-tetra-sulfonyl-calix[4]arene.

Project description:Mol-ecules of the title compound, C(56)H(76)Cl(4)O(16)S(4), have crystallographic C(2) symmetry and adopt a 1,3-alternate conformation where the four -OCH(2)CH(2)OCH(2)CH(2)Cl groups are located alternately above and below the virtual plane (R) defined by the four bridging S atoms. The dihedral angles between the plane (R) and the phenolic rings are 72.85?(7) and 74.57?(7)°. An unusual 24-membered macrocyclic ring is formed in the crystal structure with an array of eight intra-molecular C-H?O hydrogen bonds between the ether arm H atoms and the sulfonyl O atoms. In the supra-molecular structure, the mol-ecular components are linked into infinite zigzag one-dimensional chains by a combination of four inter-molecular C-H?O hydrogen bonds, forming R(2) (2)(13), R(2) (2)(16), R(2) (2)(21) and R(2) (2)(26) ring motifs. These chains are augmented into a wave-like two-dimensional network by weak C?O inter-actions. One tert-butyl group shows rotational disorder, and one CH(2)CH(2)Cl group is disordered over two orientations; the site-occupation factors are 0.756?(6) and 0.244?(6) for the two tert-butyl groups, and 0.808?(3) and 0.192?(3) for the two CH(2)CH(2)Cl units.

| S-EPMC2968348 | biostudies-literature

3-tert-Butyl-2-oxo-1-oxaspiro-[4.5]dec-3-en-4-yl 4-chloro-benzoate.

Project description:The title tetronic acid derivative, C(20)H(23)ClO(4), which is a spiro-diclofen analogue, has two crystallographically independent mol-ecules in the asymmetric unit (Z' = 2). The cyclo-hexane rings in the respective mol-ecules A and B adopt chair conformations [four C atoms are planar with mean deviations of 0.013?(2) and 0.001?(2)?Å, and the flap positions deviate by 0.653?(4) and -0.663?(3)?Å (mol-ecule A) and 0.642?(4) and -0.643?(5)?Å (mol-ecule B) from the plane]. The furan ring makes dihedral angles of 86.9?(1) (mol-ecule A) and 85.4?(1)° (mol-ecule B) with the respective benzene rings.

| S-EPMC3201220 | biostudies-literature

Ethyl 4-(tert-butyl-amino)-3-nitro-benzoate.

Project description:In the title compound, C(13)H(18)N(2)O(4), intra-molecular N-H?O, N-H?N and C-H?O (× 3) hydrogen bonds generate S(6) and S(5) ring motifs. There are two crystallographically independent mol-ecules (A and B) in the asymmetric unit. The nitro group is coplanar with the benzene ring, with O-N-C-C torsion angles of -0.33?(13) and 0.93?(14)° in mol-ecules A and B, respectively. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular C-H?O hydrogen bonds. In addition, the crystal structure is stabilized by ?-? inter-actions with centroid-centroid distances ranging from 3.7853?(6) to 3.8625?(6)?Å.

| S-EPMC2962174 | biostudies-literature

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