Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Hy-droxy-3-meth-oxy-phen-yl)acrylic acid-2,3,5,6-tetra-methyl-pyrazine (2/1).

ABSTRACT: The asymmetric unit of the title compound, C(8)H(12)N(2)·2C(10)H(10)O(4), contains a tetra-methyl-pyrazine mol-ecule, situated about an inversion center, and two substituted acrylic acid derivatives. The dihedral angle between the phenyl and pyrazine rings is 69.45?(9)°. In the crystal, inter-molecular O-H?O, O-H?N hydrogen bonds and weak C-H?O inter-actions lead to the formation of a supra-molecular network. The acrylic acid side chain is positionally disordered [occupancy ratio 0.852?(7):0.148?(7)].

SUBMITTER: Tan Z

PROVIDER: S-EPMC3051719 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Hy-droxy-3-meth-oxy-phen-yl)acrylic acid-2,3,5,6-tetra-methyl-pyrazine (2/1).

Tan Zaiyou Z Zhu Erjia E Luo Lin L Lin Zhuohui Z Yan Ruisi R

Acta crystallographica. Section E, Structure reports online 20110115 Pt 2

The asymmetric unit of the title compound, C(8)H(12)N(2)·2C(10)H(10)O(4), contains a tetra-methyl-pyrazine mol-ecule, situated about an inversion center, and two substituted acrylic acid derivatives. The dihedral angle between the phenyl and pyrazine rings is 69.45 (9)°. In the crystal, inter-molecular O-H⋯O, O-H⋯N hydrogen bonds and weak C-H⋯O inter-actions lead to the formation of a supra-molecular network. The acrylic acid side chain is positionally disordered [occupancy ratio 0.852 (7):0.148 ...[more]

PMID: 21523092

Similar Datasets

9-(4-Hy-droxy-3-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione.

Project description:In the title mol-ecule, C24H29NO4, the central ring of the acridinedione system adopts a flat boat conformation and the four essentially planar atoms of this ring [maximum deviation = 0.001?(2)?Å] form a dihedral angle of 85.99?(12)° with the benzene ring. The two outer rings of the acridinedione system adopt sofa conformations. In the crystal, O-H?O and N-H?O hydrogen bonds link the mol-ecules, forming a two-dimensional network parallel to (100).

| S-EPMC3588262 | biostudies-literature

9-(4-Hy-droxy-3-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,5,6-tetra-hydro-9H-xanthene-1,8(2H,7H)-dione.

Project description:In the title compound, C(24)H(28)O(5), the two cyclo-hexene rings adopt envelope conformations, and the planes through the coplanar atoms makes dihedral angles of 82.86 (6) and 77.90 (6)° with the benzene ring. The two cyclo-hexene rings make a dihedral angle of 5.33 (6)° between their least-squares planes. The pyran ring adopts a flattened boat conformation. In the crystal packing, mol-ecules are linked into two-dimensional networks parallel to the ab plane via O-H⋯O and C-H⋯O inter-actions.

| S-EPMC3007007 | biostudies-literature

1,3-Bis(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)-2,2-bis-[(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)meth-yl]propane.

Project description:In the crystal structure of the title compound, C29H8F16I4O4, short I⋯I and I⋯F contacts, which can be understood as halogen bonds (XBs), represent the strongest inter-molecular inter-actions, consistent with the presence of I and F atoms, and the absence of H atoms, at the periphery of the mol-ecule. In addition, π-π stacking inter-actions between tetra-fluoro-iodo-phenyl (TFIP) groups and five short F⋯F inter-actions are present.

| S-EPMC3629626 | biostudies-literature

3-Hy-droxy-methyl-1-(4-meth-oxy-phen-yl)imidazolidine-2,4-dione.

Project description:In the title mol-ecule, C(11)H(12)N(2)O(4), the dihedral angle between the benzene ring and imidazolidine ring is 7.1?(5)°. In the crystal structure, the hy-droxy groups are involved in the formation of inter-molecular O-H?O hydrogen bonds, which link the mol-ecules related by translation into C(2) chains along the b axis.

| S-EPMC3007295 | biostudies-literature

2-[Hy-droxy(4-meth-oxy-phen-yl)methyl-idene]indane-1,3-dione.

Project description:In the title compound, C(17)H(12)O(4), there is an intra-molecular O-H?O hydrogen bond. The dihedral angle between the indane ring system [maximun deviation = 0.023?(2)?Å] and the benzene ring is 37.42?(9)°.

| S-EPMC3379464 | biostudies-literature

Methyl (E)-2-({2-[(E)-(hy-droxy-imino)-meth-yl]phen-oxy}meth-yl)-3-(4-methyl-phen-yl)acrylate.

Project description:In the title compound, C(19)H(19)NO(4), the dihedral angle between the mean planes through the benzene rings is 82.18?(7)°. The C=N double bond is trans-configured. The mol-ecules are linked into centrosymmetric dimers via pairs of O-H?N hydrogen bonds with the motif R(2) (2)(6). The crystal packing also features C-H?O inter-actions. The methyl group attached to one of the aromatic rings is disordered over two almost equally occupied positions [occpancy ratio = 0.51?(4):0.49?(4)].

| S-EPMC3379223 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis[(methyl-sulfan-yl)meth-yl]pyrazine.

Project description:The title compound, C12H20N2S4, synthesized by the reaction of 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine with sodium methane-thiol-ate, crystallizes with a half -mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry; the inversion centre being located in the centre of the pyrazine ring. The mol-ecule has an S-shaped conformation with two (methyl-sulfan-yl)methyl substituent arms directed above the plane of the pyrazine ring and two below. The C(H3)-S-C(H2)-C(aromatic) torsion angles are 70.47 (18) and -67.65 (17)°, respectively. In the crystal, mol-ecules are linked via weak C-H⋯S hydrogen bonds, forming chains along [001] and enclosing R 2 (2)(12) ring motifs. The chains are linked by further weak C-H⋯S hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4186201 | biostudies-literature

5-Hy-droxy-3,4',6,7-tetra-meth-oxy-flavone.

Project description:The title compound, C(19)H(18)O(7) [systematic name 5-hy-droxy-3,6,7-tri-meth--oxy-2-(4-meth-oxy-phen-yl)-4H-1-benzopyran-4-one], is a flavonoid which was isolated from the traditional Chinese medicine Laggera alata. The benzene ring of the benzopyran-one unit forms dihedral angles of 1.72?(3) and 37.39?(5)° with the pyran ring and the substituent benzene ring, respectively. The mol-ecular conformation is stabilized by an intra-molecular phenol O-H?O(ketone) hydrogen bond.

| S-EPMC3201397 | biostudies-literature

4-(5-Hy-droxy-meth-yl-2-meth-oxy-phen-oxy)benzoic acid.

Project description:The title compound, C(15)H(14)O(5), crystallizes with two independent mol-ecules in the asymmetric unit in which the benzene rings are inclined at dihedral angles of 79.4?(1) and 84.2?(1)°. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into double chains propagating in [001].

| S-EPMC3089302 | biostudies-literature

(2-Hy-droxy-7-meth-oxy-naphthalen-1-yl)(4-methyl-phen-yl)methanone.

Project description:In the title compound, C(19)H(16)O(3), an intra-molecular O-H?O=C hydrogen bond is formed between the hy-droxy and carbonyl groups on the naphthalene ring system, resulting in an S(6) ring. The angles between the C=O bond vector and the least-squares planes of the naphthalene ring system and the benzene ring are 27.63?(6) and 47.99?(7)°, respectively. The dihedral angle between the latter planes is 61.39?(5)°. In the crystal, two mol-ecules are connected by pairs of inter-molecular O-H?O=C hydrogen bonds, forming centrosymmetric dimers with an R(2) (2)(4) graph-set motif. The mol-ecular packing features C-H?? interactions.

| S-EPMC3009359 | 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