Browse
Submit Data
Databases
API
Help

Dataset Information

45 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Bis{[(4-methyl-phen-yl)sulfon-yl]-oxy}propan-2-yl 4-methyl-benzene-sulfonate.

ABSTRACT: In the title sulfonate derivative, C(24)H(26)O(9)S(3), all atoms apart from those of one of the 4-methyl-benzene-sulfonate residues lie approximately in a disc; the dihedral angles between the approximately orthogonal benzene ring and those in the plane are 74.53 (9) and 67.79 (11)°. In the crystal, mol-ecules are consolidated into the three-dimensional architecture by C-H⋯O inter-actions. One of the 4-methyl-benzene-sulfonate residues is disordered over two almost parallel positions; the major component refined to a site-occupancy factor of 0.918 (2).

SUBMITTER: Yusof YA

PROVIDER: S-EPMC3297952 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,3-Bis{[(4-methyl-phen-yl)sulfon-yl]-oxy}propan-2-yl 4-methyl-benzene-sulfonate.

Yusof Yusrabbil Amiyati YA Ariffin Azhar A Abu Hassan Hazimah H Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120229 Pt 3

In the title sulfonate derivative, C(24)H(26)O(9)S(3), all atoms apart from those of one of the 4-methyl-benzene-sulfonate residues lie approximately in a disc; the dihedral angles between the approximately orthogonal benzene ring and those in the plane are 74.53 (9) and 67.79 (11)°. In the crystal, mol-ecules are consolidated into the three-dimensional architecture by C-H⋯O inter-actions. One of the 4-methyl-benzene-sulfonate residues is disordered over two almost parallel positions; the major ...[more]

PMID: 22412755

Similar Datasets

2-Methyl-3-[(4-methyl-phen-yl)sulfon-yl-oxy]-2-{[(4-methyl-phen-yl)sulfon-yloxy]meth-yl}propyl 4-methyl-benzene-sulfonate.

Project description:The title mol-ecule, C(26)H(30)O(9)S(3), adopts an extended conformation whereby two approximately parallel benzene rings [dihedral angle = 8.32?(10)°] are orientated in opposite directions along the pseudo-threefold axis through the central quaternary C atom, while a third ring occupies a position mid-way and face-on to these rings [dihedral angles = 82.28?(10) and 78.81?(7)°]. The crystal packing is dominated by C-H?O contacts and ?-? inter-actions [ring centroid distance = 3.6902?(12)?Å].

| S-EPMC3152050 | biostudies-literature

{[2-Methyl-2-(phen-oxy-meth-yl)propane-1,3-di-yl]bis-(-oxy)}di-benzene.

Project description:The title compound, C23H24O3, was obtained in a one-step (60% yield) synthesis from 1,1,1-tris(hydroxymethyl)ethane. It features a tripodal ligand capable of complexing metal centres. One of the three conformations involving the methyl group, the central C-C bond and the phenoxy substituents is antiperiplanar while the two others are synclinal [the corresponding C-C-C-O torsion angles are -174.6?(1), -53.2?(2) and -47.3?(2)°]. In the crystal, C-H?O inter-actions link the molecules into [010] chains.

| S-EPMC4011283 | biostudies-literature

5-Methyl-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazol-3-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(18)N(2)O(5)S(2), the tolyl rings are oriented at a dihedral angle of 16.15 (11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.m.s. deviation = 0.0231 Å) and subtends angles of 73.82 (8) and 89.85 (8)° with the tolyl rings. In the crystal, very weak π-π inter-actions between tolyl groups, with centroid-centroid distances of 4.1364 (19) and 4.0630 (16) Å, together with a C-H⋯π contact generate a three-dimensional network.

| S-EPMC3393995 | biostudies-literature

2-(Adamantan-1-yl)-1,3-bis-(4-methyl-phen-yl)propan-2-ol.

Project description:The conformation of the title compound, C27H34O, is stabilized by a weak intra-molecular C-H?? inter-action. The dihedral angle between the benzene rings is 54.79?(4)°. The adamantane cage consists of three fused cyclo-hexane rings in classical chair conformations, with C-C-C angles in the range 107.75?(10)-111.35?(9)°. Although the mol-ecule contains a hy-droxy group as a conceivable hydrogen-bond donor, this group is sterically hindered by bulky substituents and no hydrogen bonds are observed in the crystal structure.

| S-EPMC3588353 | biostudies-literature

N-(2-Formyl-phen-yl)-4-methyl-N-[(4-methyl-phen-yl)sulfon-yl]benzene-sulfon-amide.

Project description:In the title compound, C21H19NO5S2, the dihedral angles between the formyl-phenyl ring and the two methyl-phenyl rings are 29.3?(3) and 28.9?(3)°, respectively; the dihedral angle between the methyl-phenyl rings is 48.4?(2)°. The C-N-S-C torsion angles are -74.1?(2) and -105.4?(2)°. In the crystal, molecules are linked by pairs of C-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC4051026 | biostudies-literature

4-Methyl-N-(4-methyl-phenyl-sulfon-yl)-N-[4-(4-methyl-phen-yl)-1,3-thia-zol-2-yl]benzene-sulfonamide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C24H22N2O4S3. In each, the sulfonamide N atoms reveal nearly a trigonal-planar geometry with two S atoms of the O=S=O groups and one C atom of the thia-zole ring; the angles around the N atoms are between 117.00?(13) and 123.86?(9)°. The methyl-phenyl-sulfonyl groups are in anti conformations, forming dihedral angles of 78.00?(7)/72.53?(5) and 77.09?(6)/71.50?(7)° with the trigonal S-N-S planes in the two mol-ecules. The thia-zole groups are rotated around the C-N bonds and are almost perpendicular to the S-N-S plane [dihedral angles of 78.00?(7)/72.53?(5) and 77.09?(6)/71.50?(7)°]. In the crystal, pairs of C-H?O inter-actions, with the O atoms of the sulfonamide groups as acceptors, link each of the independent mol-ecules into inversion dimers.

| S-EPMC3914048 | biostudies-literature

1,3-Bis(2-nitro-phen-oxy)propan-2-ol.

Project description:In the title compound, C(15)H(14)N(2)O(7), the planes of the two benzene rings form a dihedral angle of 33.16 (17)°. In the crystal, inter-molecular hydrogen bonds involveing the OH group and nitro O atoms link the mol-ecules into chains propagating along the a axis.

| S-EPMC3051473 | biostudies-literature

2-[5-Methyl-2-(propan-2-yl)phen-oxy]-N'-{2-[5-methyl-2-(propan-2-yl)phen-oxy]acet-yl}acetohydrazide.

Project description:The complete mol-ecule of the title compound, C(24)H(32)N(2)O(4), is generated by a crystallographic inversion center. The 1,2-diethyl-hydrazine moiety is nearly planar, with a maximum deviation of 0.024 (1) Å, and is inclined at a dihedral angle of 54.20 (4)° with the phenyl ring. In the crystal, [001] chains are formed, with adjacent mol-ecules in the chain linked by pair of inter-molecular N-H⋯O hydrogen bonds, generating R(2) (2)(10) ring motifs. Inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions are also observed.

| S-EPMC3200946 | biostudies-literature

2,3-Bis[(2-methyl-phen-oxy)meth-yl]buta-1,3-diene.

Project description:The mol-ecule of the title compound, C(20)H(22)O(2), a symmetrically 2-methyl-phenol-substituted divinyl analog, exhibits crystallographically imposed C(2) symmetry. The mol-ecular structure is essentially planar. The structure is stabilized by a short inter-molecular C-H⋯O contact. Cooperative C-H⋯π inter-actions generate an infinite one-dimensional chain of mol-ecules along the a axis.

| S-EPMC2915193 | biostudies-literature

1-[(Methyl-sulfon-yl)-oxy]pyridin-1-ium methane-sulfonate.

Project description:The title mol-ecular salt, C6H8NO3S+·CH3O3S-, consists of a cationic sulfonated pyridine N-oxide moiety and a methane-sulfonate anion. An N-O bond length of 1.4004 (15) Å is observed in the cation. In the crystal, weak C-H⋯O inter-actions link the components into a three-dimensional network.

| S-EPMC9462295 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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