Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(3,5-Di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]benzoic acid.

ABSTRACT: In the title compound, C(22)H(28)O(3)S, the dihedral angle between the two aromatic rings is 80.56?(6)°. The hy-droxy group is shielded by the two sterically hindered tert-butyl groups and therefore is not involved in any hydrogen bonding. The C-O-H fragment is coplanar with the aromatic ring, the dihedral angle between them being 7(5)°. In the crystal structure, pairs of mol-ecules are hydrogen bonded across crystallographic centers of symmetry.

SUBMITTER: Alhadi AA

PROVIDER: S-EPMC3006858 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-[(3,5-Di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]benzoic acid.

Alhadi Abeer A AA Khaledi Hamid H Mohd Ali Hapipah H Olmstead Marilyn M MM

Acta crystallographica. Section E, Structure reports online 20100626 Pt 7

In the title compound, C(22)H(28)O(3)S, the dihedral angle between the two aromatic rings is 80.56 (6)°. The hy-droxy group is shielded by the two sterically hindered tert-butyl groups and therefore is not involved in any hydrogen bonding. The C-O-H fragment is coplanar with the aromatic ring, the dihedral angle between them being 7(5)°. In the crystal structure, pairs of mol-ecules are hydrogen bonded across crystallographic centers of symmetry. ...[more]

PMID: 21587998

Similar Datasets

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

Tricyclo-hex-yl{2-[(3,5-di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]acetato-?O}tin(IV).

Project description:The title compound, [Sn(C(6)H(11))(3)(C(17)H(25)O(3)S)], exists as a monomeric mol-ecule with the Sn(IV) atom in a distorted tetra-hedral C(3)O coordination geometry. The presence of two bulky tert-butyl groups on the carboxyl-ate prevents any hydrogen-bonding inter-actions involving the hy-droxy group.

| S-EPMC3007050 | biostudies-literature

Diethyl 2,2-bis-(3,5-di-tert-butyl-4-hy-droxy-benz-yl)malonate.

Project description:The title mol-ecule, C(37)H(56)O(6), possesses twofold symmetry, with the twofold axis passing through the quaternary C atom. In the crystal, neighbouring mol-ecules are linked via O-H?O hydrogen bonds involving the phenol OH group and the carbonyl O atom, forming chains propagating in [101]. Within these chains, rings are formed with an R(2) (2)(20) motif. There are also C-H?O inter-actions present within the rings.

| S-EPMC3275203 | biostudies-literature

Ethyl 4-[(3,5-di-tert-butyl-2-hy-droxy-benz-yl)amino]-benzoate.

Project description:The title amine, C(24)H(33)NO(3), has two substituted aromatic rings at either end of the -CH(2)NH- linkage [C(ar-yl)-CH(2)-NH-C(ar-yl) torsion angle = 77.4 (3)°]. The amino and hy-droxy groups are hydrogen-bond donors to the carbonyl O atom of an adjacent mol-ecule. These hydrogen bonds give rise to a chain that runs along the b axis. One of the tert-butyl groups is disordered over two positions with a site-occupation factor of 0.834 (6) for the major occupied site.

| S-EPMC3009098 | biostudies-literature

Methyl 2-[(3,5-di-tert-butyl-4-hy-droxy-benz-yl)sulfan-yl]pyridine-3-carboxyl-ate n-hexane hemisolvate.

Project description:The title solvated ester, C(22)H(29)NO(3)S·0.5C(6)H(14), crystallizes with two independent mol-ecules along with a hexane mol-ecule in the asymmetric unit. The two aromatic rings are separated by an -CH(2)-S- linkage; the rings are aligned at 83.27?(4)° in one mol-ecule and 47.66?(7)° in the other. The hy-droxy group of one mol-ecule forms an O-H?O hydrogen bond to the other mol-ecule.

| S-EPMC3379213 | biostudies-literature

Phenyl 3,5-di-tert-butyl-2-hy-droxy-benzoate.

Project description:The title mol-ecule, C(21)H(26)O(3), has a six-membered planar carbon ring as the central core, substituted at position 1 with phen-oxy-carbonyl, at position 2 with hy-droxy and at positions 3 and 5 with tert-butyl groups. The structure shows two independent but very similar mol-ecules within the asymmetric unit. For both independent mol-ecules, the ester carboxyl-ate group is coplanar with the central core, as reflected by the small C-C-O-C torsion angles [179.95?(17) and 173.70?(17)°]. In contrast, the phenyl substituent is almost perpendicular to the carboxyl-ate -CO(2) fragment, as reflected by C-O-C-C torsion angles, ranging from 74 to 80°. The coplanarity between the central aromatic ring and the ester carboxyl-ate -CO(2)- group allows the formation of an intra-molecular hydrogen bond, with O?O distances of 2.563?(2) and 2.604?(2)?Å.

| S-EPMC3011503 | biostudies-literature

Di-tert-butyl 1-[2-hy-droxy-3-(methyl-sulfan-yl)prop-yl]hydrazine-1,2-di-carboxyl-ate.

Project description:The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methyl-sulfan-yl)meth-yl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, mol-ecules are linked by N-H?O and O-H?O hydrogen bonds into supra-molecular chains propagating along the b-axis direction.

| S-EPMC4158484 | biostudies-literature

2,4-Di-tert-butyl-6-({[2-(di-methyl-amino)-eth-yl](2-hy-droxy-benz-yl)amino}-meth-yl)phenol.

Project description:The title compound, C26H40N2O2, has both its N atoms in trigonal-pyramidal geometries. The mol-ecular structure is stabilized by O-H?N and C-H?O hydrogen bonds. In the crystal, C-H?? inter-actions lead to the formation of a supramolecular helical chain along the b-axis direction.

| S-EPMC4051019 | biostudies-literature

Di-n-butyl-ammonium 2-(3,5-di-tert-butyl-4-hydroxy-benzyl-sulfan-yl)nicotinate.

Project description:The asymmetric unit of the title compound, C(8)H(20)N(+)·C(21)H(26)NO(3)S(-), contains two indpendent ion pairs which are disposed about a psuedo-inversion center, generating an ammonium-carboxylate N-H?O hydrogen-bonded four-component cluster. In the crystal structure, adjacent clusters are linked by hydr-oxy-carboxylate O-H?O hydrogen bonds, forming a chain.

| S-EPMC2960651 | biostudies-literature

catena-Poly[[triphenyl-tin(IV)]-?-2-[(3,5-di-tert-butyl-4-hydroxy-benz-yl)sulfan-yl]acetato-?O:O'].

Project description:The title compound, [Sn(C(6)H(5))(3)(C(17)H(25)O(3)S)](n), comprises two symmetry-independent five-coordinated triphenyl-tin mol-ecules which are linked by carboxyl-ate bridges into a polymeric chain. The Sn(IV) atom is in a distorted trans-C(3)SnO(2) trigonal-bipyramidal geometry. The presence of two bulky tert-butyl groups on the benzene ring prevents any hydrogen-bonding inter-actions involving the hydroxyl substituents.

| S-EPMC2969233 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data