Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1-Oxo-2,6,7-trioxa-1-phosphabicyclo-[2.2.2]octan-4-yl)methyl 4-methyl-benzene-sulfonate.

ABSTRACT: In the title compound, C(12)H(15)O(7)PS, the P atom has a distorted tetra-hedral environment. The P-O-C-C torsion angles deviate significantly from zero [average = 12.0?(3)°], indicating that the bicyclic OP(OCH(2))(3)C cage is strained. In the crystal, weak C-H?O inter-actions consolidate the packing.

SUBMITTER: Hou XF

PROVIDER: S-EPMC3344584 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(1-Oxo-2,6,7-trioxa-1-phosphabicyclo-[2.2.2]octan-4-yl)methyl 4-methyl-benzene-sulfonate.

Hou Xu-Feng XF Yan Jin-Long JL

Acta crystallographica. Section E, Structure reports online 20120421 Pt 5

In the title compound, C(12)H(15)O(7)PS, the P atom has a distorted tetra-hedral environment. The P-O-C-C torsion angles deviate significantly from zero [average = 12.0 (3)°], indicating that the bicyclic OP(OCH(2))(3)C cage is strained. In the crystal, weak C-H⋯O inter-actions consolidate the packing. ...[more]

PMID: 22590346

Similar Datasets

4-Methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(17)H(14)O(5)S, the coumarin ring system is nearly planar, with a maximum deviation of 0.034?(2)?Å from the mean plane. The dihedral angle between the benzene ring and the coumarin ring system is 56.11?(6)°. The crystal packing is stabilized by C-H?O hydrogen bonding, which forms a three-dimensional framework.

| S-EPMC3344128 | biostudies-literature

2,6,7-Trioxa-1-phosphabicyclo-[2.2.2]octan-4-ylmethanol 1-sulfide.

Project description:The title compound, C(5)H(9)O(4)PS, was synthesized by the reaction of penta-erythritol with thio-phosphoryl chloride. In the crystal structure, the three six-membered rings all adopt boat conformations. Mol-ecules form chains along the c axis via inter-molecular O-H?O hydrogen bonds.

| S-EPMC2968057 | biostudies-literature

4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzene-sulfonate.

Project description:The title compound, C(16)H(12)O(5)S, is a derivative of coumarin. The dihedral angle between the coumarin ring system and the phenyl ring is 65.9 (1)°. In the crystal structure, mol-ecules are linked by weak C-H⋯O hydrogen bonding to form molecular ribbons.

| S-EPMC2959561 | biostudies-literature

8-[(Hydrazinyl-idene)meth-yl]-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(16)N(2)O(5)S, the coumarin ring system is nearly planar, with a maximum out-of-plane deviation of 0.078 (1) Å (r.m.s. deviation = 0.046 Å). The dihedral angle between the coumarin ring system and the toluene ring (r.m.s. deviation = 0.004 Å) is 2.77 (1)°. The crystal packing is stabilized by C-H⋯O and N-H⋯O inter-molecular hydrogen bonds generating C(8), C(9) and C(11) chains and R(2) (2)(14), R(2) (2)(23) and R(4) (3)(13) ring graph sets.

| S-EPMC3051468 | biostudies-literature

4-Methyl-2-oxo-2H-chromen-7-yl 4-meth-oxy-benzene-sulfonate.

Project description:In the title compound, C(17)H(14)O(6)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.016 (1) Å. The dihedral angle between the 2H-chromene and the benzene rings is 54.61 (5)°. The C atom of the meth-oxy group is close to coplanar with its attached ring [deviation = 0.082 (2) Å]. In the crystal, mol-ecules are connected via C-H⋯O hydrogen bonds, forming sheets lying parallel to the bc plane. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3239087 | biostudies-literature

4-(5-Oxo-5H-1,2,4-dithia-zol-3-yl)phenyl 4-methyl-benzene-sulfonate.

Project description:In the mol-ecular structure of the title compound, C(15)H(11)NO(4)S(3), the 1,2,4-dithia-zolone and central benzene rings are approximately coplanar, making a dihedral angle of 3.08?(7)°. The central benzene ring and the 4-methyl-benzene ring subtend a dihedral angle of 57.47?(8)°. In the crystal, ?-? stacking occurs between the central benzene ring and the 1,2,4-dithia-zolone ring of adjacent mol-ecules, which are aligned almost parallel, the centroid-centroid distance being 3.555?(7)?Å.

| S-EPMC3275205 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-bromo-benzene-1-sulfonate.

Project description:The title mol-ecule, C(22)H(17)BrN(2)O(4)S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromo-benzene ring systems being 46.25?(8)°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59?(8)°]. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O inter-actions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.

| S-EPMC3295525 | biostudies-literature

trans-rac-[1-Oxo-2-phenethyl-3-(2-thien-yl)-1,2,3,4-tetra-hydro-isoquinolin-4-yl]methyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(29)H(27)NO(4)S(2), was synthesized by reaction of trans-rac-4-(hydroxy-meth-yl)-2-phenethyl-3-(thio-phen-2-yl)-3,4-dihydro-isoquinolin-1(2H)-one and 4-methyl-benzene-1-sulfonyl chloride in the presence of Et(3)N in CH(2)Cl(2). The relative orientations of the benzene ring (A) of the 3,4-dihydro-isoquinolinone ring system, the thio-phene ring (B), the benzene ring (C) of the methyl-benzene group and the phenyl ring (D) result in the following dihedral angles: A/B = 80.91?(16), A/C = 22.79?(18), A/D = 9.9?(2), B/C = 80.73?(19), B/D = 88.9?(2) and C/D = 29.9?(2)°. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC2959401 | biostudies-literature

4-Methyl-2-oxo-2H-chromen-7-yl 4-fluoro-benzene-sulfonate.

Project description:In the asymmetric unit of the title compound, C(16)H(11)FO(5)S, the 2H-chromene ring is essentially planar, with a maximum deviation of 0.040?(2)?Å. The dihedral angle between the 2H-chromene ring and the 4-fluoro-phenyl ring is 2.17?(8)°. One of the sulfonamide O atoms is approximately coplanar with the benzene ring [C-C-S-O torsion angle = 166.00?(14)°], whereas the other O atom lies well below the plane [C-C-S-O = -61.35?(17)°]. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, forming two-dimensional networks parallel to the ac plane.

| S-EPMC3295434 | biostudies-other

(3,4-Dihy-droxy-oxolan-2-yl)methyl 4-methyl-benzene-sulfonate.

Project description:The racemic title compound, C(12)H(16)O(6)S, possesses a five-membered ring that adopts an envelope-shaped conformation; the two hy-droxy groups occupy quasi-axial positions. Adjacent mol-ecules are linked by O-H?O hydrogen bonds to generate a ribbon that runs along the a axis of the ortho-rhom-bic unit cell. The crystal studied was an inversion twin.

| S-EPMC3011728 | 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