Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Bromo-2-hy-droxy-benzaldehyde.

ABSTRACT: The mol-ecule of the title compound, C(7)H(5)BrO(2), is almost planar (r.m.s. deviation from the plane of all the non-H atoms = 0.0271 Å) and displays intra-molecular O-H⋯O hydrogen bonding between the phenol group and the aldehyde O atom. Packing is directed by weak inter-molecular C-H⋯Br inter-actions and π-stacking between nearly parallel mol-ecules [dihedral angle = 5.30 (6)° and centroid-centroid distance = 3.752 (1) Å].

SUBMITTER: Metlay JB

PROVIDER: S-EPMC3414939 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-Bromo-2-hy-droxy-benzaldehyde thio-semicarbazone.

Project description:The mol-ecule of the title compound, C(8)H(8)BrN(3)OS, is close to being planar, with maximum deviations of -0.127?(3) and 0.135?(5)?Å for the N atoms of the -NH- and NH(2)- groups, respectively. Intra-molecular N-H?N and O-H?N hydrogen bonds to the same acceptor N atom generate S(5) and S(6) ring motifs. In the crystal structure, mol-ecules are connected into [010] chains by pairs of N-H?S hydrogen bonds with R(2) (2)(8) graph-set motifs. The crystal used for data collection was found to be an inversion twin.

| S-EPMC3009273 | biostudies-literature

5-Bromo-2-hy-droxy-benzaldehyde 4-ethyl-thio-semicarbazone.

Project description:In the title Schiff base compound, C10H12BrN3OS, the C-N-N-C torsion angle is 172.07?(11)°. An intra-molecular hydrogen bond exists between the hy-droxy H atom and the azomethine N atom. In the crystal, pairs of hydrogen bonds involving the imino H atom and the S atom give rise to supra-molecular dimers.

| S-EPMC3648288 | biostudies-literature

2-Hy-droxy-3-nitro-benzaldehyde.

Project description:The title compound, C(7)H(5)NO(4), isolated from the leaves of Actephila merrilliana, is essentially planar (r.m.s. deviation = 0.026 Å). The conformation is supported by an intra-molecular O-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, C-H⋯O inter-actions and aromatic π-π stacking [centroid-centroid distance = 3.754 (4) Å] help to establish the packing.

| S-EPMC3007554 | biostudies-literature

5,5'-Seleno-bis-(2-hy-droxy-benzaldehyde).

Project description:In the title mol-ecule, C(14)H(10)O(4)Se, the dihedral angle between the two benzene rings is 74.6?(1)°. Both hy-droxy-benzaldehyde groups form intra-molecular O-H?O hydrogen bonds. In the crystal, pairs of mol-ecules are linked by pairs of weak C-H??(arene) inter-actions, forming centrosymmetric dimers. In addition, mol-ecules are linked by ?-? stacking inter-actions, with a centroid-centroid distance of 3.785?(2)?Å, forming chains along the c axis.

| S-EPMC3247385 | biostudies-literature

3-Chloro-meth-yl-2-hy-droxy-benzaldehyde.

Project description:In the title compound, C(8)H(7)ClO(2), the hydroxyl and aldehyde groups are co-planar with the benzene ring [maximum deviation 0.018?(3)?Å], and the Cl-C-C plane is almost perpendicular to the benzene ring [dihedral angle 83.7?(2)°]. An intra-molecular O-H?O hydrogen bond occurs between the hydroxyl and aldehyde groups.

| S-EPMC3470303 | biostudies-literature

5-Bromo-2-hy-droxy-benzonitrile.

Project description:The title compound, C(7)H(4)BrNO, crystallizes with two mol-ecules in the asymmetric unit. The two molecules exhibit nearly linear C-C N nitrile bond angles of 179.1?(4) and 177.1?(4)°. In the crystal, the mol-ecules are linked into a one-dimensional hydrogen-bonded chain by inter-actions between the phenol H atom and the nitrile N atom [N?O = 2.805?(4) and 2.810?(4)?Å].

| S-EPMC3435646 | biostudies-literature

4-Hy-droxy-3-meth-oxy-benzaldehyde thio-semicarbazone.

Project description:In the title compound, C9H11N3S, there is an intra-molecular O-H⋯O hydrogen bond involving the OH group and the adjacent methoxy O atom. The mol-ecule is essentially planar, with the maximum deviation from the mean plane of the non-H atoms being 0.1127 (14) Å for the methyl C atom. In the crystal, mol-ecules are connected via centrosymmetric pairs of N-H⋯S and O-H⋯O hydrogen bonds into a two-dimensional network parallel to (10-3).

| S-EPMC3885096 | biostudies-literature

2-Hy-droxy-4-meth-oxy-benzaldehyde thio-semicarbazone.

Project description:The title Schiff base compound, C(9)H(11)N(3)O(2)S, was prepared by the reaction of equimolar quanti-ties of 2-hy-droxy-4-meth-oxy-benzaldehyde with thio-semicarbazide in methanol. The mol-ecule adopts a trans configuration with respect to the azo-methine group and an intra-molecular O-H⋯N hydrogen bond generates an S(6) ring. In the crystal structure, mol-ecules are linked through inter-molecular N-H⋯O and N-H⋯S hydrogen bonds, forming a three-dimensional network.

| S-EPMC3008052 | biostudies-literature

Methyl 5-bromo-2-hy-droxy-benzoate.

Project description:The title compound, C(8)H(7)BrO(3), is almost planar (r.m.s. deviation for the non-H atoms = 0.055?Å). In the crystal, O-H?O hydrogen bonds link the mol-ecules into C(6) chains propagating in [010]. Very weak aromatic ?-? inter-actions [centroid-centroid distances = 3.984?(5) and 3.982?(5)?Å] also occur.

| S-EPMC3344579 | biostudies-literature

2-Hy-droxy-3-meth-oxy-benzaldehyde (o-vanillin) revisited.

Project description:The structure of ortho-vanillin, C(8)H(8)O(3), has been revisited with modern methods and at low temperature (100?K). The previous structure [Iwasaki et al. (1976 ?). Acta Cryst. B32, 1264-1266] is confirmed, but geometric precision is improved by an order of magnitude. The C atom of the meth-oxy group lies close to the benzene ring plane, which is the most common geometry for -OMe groups lying ortho to -OH groups on an aromatic ring. The crystal structure displays one intra-molecular O-H?O and three weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3414273 | 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