Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4,5-Trimeth-oxy-phenol.

ABSTRACT: The asymmetric unit of the title compound, C(9)H(12)O(4), consists of two crystallographically independent mol-ecules with similar conformations: essentially planar [r.m.s deviations for C(6)O(4) = 0.0057 and 0.0137?Å] except for the central meth-oxy-methyl group [C-C-O-C torsion angles = 83.3?(2) and 83.9?(2)°]. In the crystal, O-H?O hydrogen bonds link the mol-ecules, generating supra-molecular chains along the b axis.The three-dimensional crystal structure is stabilized by C-H?O and C-H?? inter-actions.

SUBMITTER: Jia XC

PROVIDER: S-EPMC3515255 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4,5-Trimeth-oxy-phenol.

Jia Xiao-Chuan XC Li Jing J Yu Zhi-Rui ZR Zhang Hui H Zhou Lei L

Acta crystallographica. Section E, Structure reports online 20121020 Pt 11

The asymmetric unit of the title compound, C(9)H(12)O(4), consists of two crystallographically independent mol-ecules with similar conformations: essentially planar [r.m.s deviations for C(6)O(4) = 0.0057 and 0.0137 Å] except for the central meth-oxy-methyl group [C-C-O-C torsion angles = 83.3 (2) and 83.9 (2)°]. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules, generating supra-molecular chains along the b axis.The three-dimensional crystal structure is stabilized by C-H⋯O and C-H⋯π int ...[more]

PMID: 23284475

Similar Datasets

3,4,5-Trimeth-oxy-4'-methyl-biphen-yl.

Project description:In the title compound, C16H18O3, the dihedral angle between the benzene rings is 33.4?(2)°. In the crystal, mol-ecules are packed in a zigzag arrangement along the b-axis and are inter-connected via weak C-H?O hydrogen bonds, and C-H?? inter-actions involving the meth-oxy groups and the benzene rings of neighbouring molecules.

| S-EPMC3648328 | biostudies-literature

(E)-4-Meth-oxy-N'-(3,4,5-trimeth-oxy-benzyl-idene)benzohydrazide.

Project description:In the asymmetric unit of the title compound, C(18)H(20)N(2)O(5), there are two crystallographic independent mol-ecules. Both mol-ecules are twisted; the dihedral angle between the two benzene rings is 7.2?(5)° in one mol-ecule, whereas it is 85.9?(4)° in the other. Of the three meth-oxy groups in the 3,4,5-trimeth-oxy-phenyl unit, two meth-oxy groups at meta positions are approximately coplanar with the benzene plane [C-O-C-C torsion angles of -2.3?(13)-4.8?(11)°], but the other meth-oxy, at the para position, is out of the plane [C-O-C-C of 72.8?(9)° in one mol-ecule and -77.5?(9)° in the other]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds and weak C-H?O inter-actions into tapes along the b axis. C-H?? inter-actions are also present.

| S-EPMC3297292 | biostudies-literature

N-(4-Bromo-phen-yl)-3,4,5-trimeth-oxy-benzamide.

Project description:In the title compound, C(16)H(16)BrNO(4), the dihedral angle between the two aromatic rings is 67.51?(25)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds involving the N-H and C=O groups of the amide function, leading to a chain along [-101].

| S-EPMC3379256 | biostudies-literature

3,4,5-Trimeth-oxy-N-(2-methoxy-phen-yl)benzamide.

Project description:In the title mol-ecule, C(17)H(19)NO(5), the amide plane is oriented at an angle of 41.5?(3)° with respect to the 2-methoxy-benzene ring. The three meth-oxy groups lie almost in the plane of the aromatic rings to which they are attached [C-O-C-C torsion angles of of 0.7?(4), -13.4?(4) and 3.1?(4)°], whereas the meth-oxy group at the 4-position of the 3,4,5-trimethoxy-benzene ring is nearly perpendicularly oriented [C-O-C-C torsion angle of 103.9?(3)°]. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along [001].

| S-EPMC2977507 | biostudies-literature

N-(4-Hy-droxy-phen-yl)-3,4,5-trimeth-oxy-benzamide.

Project description:In the title amide compound, C(16)H(17)NO(5), the dihedral angle between the benzene rings is 71.59?(4)°. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into a two-dimensional array parallel to the ab plane.

| S-EPMC3247600 | biostudies-literature

(E)-4-Hy-droxy-N'-(3,4,5-trimeth-oxy-benzyl-idene)benzohydrazide.

Project description:The title benzohydrazide derivative, C(17)H(18)N(2)O(5), exists in a trans conformation with respect to the C=N double bond. The dihedral angle between the benzene rings is 19.41?(5)°. The two meth-oxy groups at the meta positions of the trimeth-oxy-benzene group are almost coplanar with the ring [C-O-C-C = 1.62?(16) and 178.33?(10)°], whereas the third meth-oxy group, at the para position, is (+)-synclinal with the ring. In the crystal, mol-ecules are linked by N-H?O and bifurcated O-H?(N,O) hydrogen bonds, as well as weak C-H?O inter-actions, into sheets lying parallel to the ac plane. A C-H?? inter-action also occurs.

| S-EPMC3247387 | biostudies-literature

5-Chloro-2-(3,4,5-trimeth-oxy-phen-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(16)H(14)ClNO(3)S, the dihedral angle between the almost-planar benzothia-zole ring system [maximum deviation = 0.012?(3)?Å] and the aromatic ring of the trimeth-oxy-phenyl group is 15.56?(6)°. In the crystal, the mol-ecules are arranged into layers parallel to the bc plane, held together only by weak van der Waals forces.

| S-EPMC3470404 | biostudies-literature

5-(3,4,5-Trimeth-oxy-phen-yl)-1,3,4-oxadiazole-2(3H)-thione.

Project description:The two rings in the title compound, C(11)H(12)N(2)O(4)S, are roughly coplanar [dihedral angle = 6.77?(8)°]. Whereas the two outer methyl groups of the three meth-oxy groups are almost coplanar with the aromatic ring to which they are attached [C-C-O-C torsion angles = 8.5?(3) and -8.3?(3)°], the methyl group of the central meth-oxy substituent is not [C-C-C-C = -78.4?(3)°]. The crystal packing is stabilized by N-H?O hydrogen bonding.

| S-EPMC3007562 | biostudies-literature

4-(2,3,4-Trimeth-oxy-6-methyl-benzyl-idene-amino)phenol.

Project description:The asymmetric unit of the title compound, C(17)H(19)NO(4), contains two independent mol-ecules in which the dihedral angles between the two benzene rings are 83.1?(2) and 88.5?(2)°. Each mol-ecule adopts a trans configuration with respect to the C=N bond. In the crystal structure, mol-ecules are linked by inter-molecular O-H?N hydrogen bonds, forming two independent one-dimensional chains running along the b-axis direction.

| S-EPMC2969002 | biostudies-literature

5-{2-(4-Chloro-phen-yl)-1-[2-(4-chloro-phen-yl)-1-(3,4,5-trimeth-oxy-phen-yl)eth-oxy]eth-yl}-1,2,3-trimeth-oxy-benzene.

Project description:The title compound, C(34)H(36)Cl(2)O(7), is a by-product from the reaction of 4-chloro-benzyl-zinc chloride with 3,4,5-trimeth-oxy-benzaldehyde. In each of the two 1,2-diphenyl-ethyl moieties, the two benzene rings are arranged in a trans conformation and make C(ar)-C-C-C(ar) torsion angles of 163.64 (19) and 174.43 (18)°. The crystal structure is stabilized by van der Waals inter-actions only.

| S-EPMC3343973 | 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