Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Isopropyl 3,4,5-trihy-droxy-benzoate.

ABSTRACT: In the title compound, C(10)H(12)O(5), the dihedral angle between the benzene ring is almost coplanar with the attached C(O)-O-C group [dihedral angle = 0.32?(15)°]. In the crystal, two intermolecular O-H?O hydrogen bonds make R(4) (4)(26) ring mofits.

SUBMITTER: Lan W

PROVIDER: S-EPMC3295442 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Isopropyl 3,4,5-trihy-droxy-benzoate.

Lan Wei W Shen Xu-Ji XJ Xiao Chao-Ni CN Wang Shi-Xiang SX Zheng Xiao-Hui XH

Acta crystallographica. Section E, Structure reports online 20120210 Pt 3

In the title compound, C(10)H(12)O(5), the dihedral angle between the benzene ring is almost coplanar with the attached C(O)-O-C group [dihedral angle = 0.32 (15)°]. In the crystal, two intermolecular O-H⋯O hydrogen bonds make R(4) (4)(26) ring mofits. ...[more]

PMID: 22412553

Similar Datasets

4,4'-Ethyl-enedipyridinium bis-(3,4,5-trihy-droxy-benzoate) sesquihydrate.

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2) (2+)·2C(7)H(5)O(5) (-)·1.5H(2)O, contains two 4,4'-ethyl-enedipyridinium cations, four gallate anions and three water mol-ecules. In the 4,4'-ethyl-enedipyridinium cations, the dihedral angles between the pyridinium rings are 4.3?(3) and 18.6?(3)°. Extensive classical N-H?O and O-H?O hydrogen bonding and weak C-H?O hydrogen bonding and C-H?? inter-actions are present in the crystal structure. ?-? stacking is also observed, the centroid-centroid separations between the benzene and pyridine rings being 3.611?(3), 3.448?(3) and 3.536?(3)?Å.

| S-EPMC3007348 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazidium perchlorate-3,4,5-trihy-droxy-benzohydrazide-water (1/1/1).

Project description:The crystal studied of the title compound, C(7)H(9)N(2)O(4) (+)·ClO(4) (-)·C(7)H(8)N(2)O(4)·H(2)O, was found to be a racemic twin with a 0.72?(18):0.28?(18) domain ratio. The hydrazidium group is close to planar, with an r.m.s deviation of 0.105?Å; the hydrazide group deviates more from planarity, with an r.m.s deviation of 0.174?Å. In the crystal, the hydrazidium cation, hydrazide mol-ecule, perchlorate anions and water mol-ecules are linked through O-H?O, N-H?O and C-H?O hydrogen bonds into a three-dimensional supra-molecular network. In addition, the benzene rings of the hydrazidium and hydrazide units are connected via ?-? inter-actions into infinite chains along the c axis; the centroid-centroid distances are 3.486?(3) and 3.559?(3)?Å.

| S-EPMC3200764 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazide.

Project description:In the title compound, C(7)H(8)N(2)O(4), the dihedral angle between the aromatic ring and the hydrazide grouping is 21.34?(7)°. In the crystal, the mol-ecules are linked into a three-dimensional network by O-H?O, O-H?N and N-H?O hydrogen bonds.

| S-EPMC3200770 | biostudies-literature

3,4,5-Trihy-droxy-benzoic acid.

Project description:In the title compound, C(7)H(6)O(5), the three hy-droxy groups on the ring are oriented in the same direction. There are two intra-molecular O-H?O hydrogen bonds in the ring. In the crystal, there are several inter-molecular O-H?O hydrogen bonds and a short contact of 2.7150?(18)?Å between the O atoms of the para-OH groups of adjacent mol-ecules.

| S-EPMC3099763 | biostudies-literature

A third monoclinic polymorph of 3,4,5-trihy-droxy-benzoic acid monohydrate.

Project description:The title compound, C(7)H(6)O(5)·H(2)O, is a new polymorph of the structures reported by Jiang et al. (2000 ?) [Acta Cryst. C56, 594-595] and Okabe et al. (2001 ?) [Acta Cryst. E57, o764-o766]. The gallic acid mol-ecule is essentially planar (r.m.s. deviation = 0.550?Å). An intra-molecular O-H?O hydrogen bond occurs in the gallic acid mol-ecule, which is linked to the water mol-ecule by a further O-H?O hydrogen bond. In the crystal, the components are linked by O-H?O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

| S-EPMC3120380 | biostudies-literature

Isopropyl 3,4-dihy-droxy-benzoate.

Project description:In the crystal structure of the title compound, C(10)H(12)O(4), O-H?O hydrogen bonds incorporating R(2) (2)(10) and R(2) (2)(14) motifs link mol-ecules into chains along [1[Formula: see text]0]. An intra-molecular O-H?O hydrogen bond is also observed.

| S-EPMC3238893 | biostudies-other

1,2-Bis(pyridin-4-yl)diazene-3,4,5-trihy-droxy-benzoic acid-methanol (3/2/2).

Project description:The title compound, 3C(10)H(8)N(4)·2C(7)H(6)O(5)·2CH(4)O, has a mol-ecular crystal structure which results from the cocrystallization of gallic acid (GA), 4,4'-azodipyridine (AzPy) and methanol in a 2:3:2 molar ratio. The asymmetric unit comprises one molecule each of GA, AzPy and methanol in general positions and half a molecule of AzPy as this is located about a centre of inversion. In the crystal, all the components of the structure are associated via the extended system of hydrogen bonds (O-H?O and O-H?N) and ?-? stacking inter-actions [centroid-centroid distance = 3.637?(3)?Å] into two-dimensional supra-molecular layers which are packed parallel to the [101] plane. The shortest perpendicular distance and the slippage between aromatic groups are 3.395?(3) and 2.152?(3)?Å, respectively. The AzPy mol-ecules display a trans conformation with respect to the azo groups.

| S-EPMC3414351 | biostudies-literature

(E)-4-Meth-oxy-N'-(3,4,5-trihy-droxy-benzyl-idene)benzohydrazide methanol monosolvate.

Project description:The title compound, C(15)H(14)N(2)O(5)·CH(3)OH, displays an E conformation about the azomethine double bond [C=N = 1.277?(2)?Å] and the benzene rings are inclined to one another by 18.28?(9)°. An intra-molecular O-H?O hydrogen bond occurs between the para-OH group and one of the meta-O atoms of the 3,4,5-trihy-droxy-benzyl-idene group. In the crystal, the components are linked into a three dimensional network by O-H?O, O-H?N and C-H?O hydrogen bonds.

| S-EPMC3470206 | biostudies-other

Crystal structure of 4,6-dimethyl-2-{[3,4,5-trihy-droxy-6-(hy-droxy-meth-yl)tetra-hydro-2H-pyran-2-yl]sulfan-yl}nicotino-nitrile.

Project description:In the title compound, C14H18N2O5S, the C-S bond lengths are unequal, with S-Cglucose = 1.8016?(15)?Å and S-Cpyrid-yl = 1.7723?(13)?Å. The hydro-philic glucose residues lie in the regions z ? 0.25 and 0.75. Four classical hydrogen bonds link the mol-ecules to form layers parallel to the ab plane, from which the pyridyl rings project; pyridyl ring stacking parallel to the a axis links adjacent layers.

| S-EPMC5683506 | biostudies-literature

Isopropyl 4-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(10)H(11)NO(4), the nitro group is approximately coplanar with the benzene ring [dihedral angle = 4.57?(10)°], while the carboxyl-ate group is slightly twisted, making an angle of 12.16?(8)°. In the crystal, weak inter-molecular C-H?O hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distances = 3.670?(2) and 3.665?(2)?Å] are observed.

| S-EPMC3201251 | 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