Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-[(2-hy-droxy-3-meth-oxy-benz-yl)amino]-benzoic acid hemihydrate.

ABSTRACT: In the crystal of the title vanilline derivative, 2C₁₅H₁₅NO₄·H₂O, the secondary amine mol-ecule is accompanied by half equivalent of water. The mol-ecule is non-planar, with torsion angle C_ar-yl-CH₂-NH-C_ar-yl of -83.9?(2)°. In the crystal, the system of O-H?O hydrogen bonds, including bridging water mol-ecules residing on crystallographic twofold axes, results in a two-dimensional layered structure. Within the layers, there are also weak N-H?? inter-actions involving the vanilline benzene ring.

SUBMITTER: Kamaal S

PROVIDER: S-EPMC6362667 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 4-[(2-hy-droxy-3-meth-oxy-benz-yl)amino]-benzoic acid hemihydrate.

Kamaal Saima S Faizi Md Serajul Haque MSH Ali Arif A Ahmad Musheer M Gupta Mayank M Dege Necmi N Iskenderov Turganbay T

Acta crystallographica. Section E, Crystallographic communications 20190108 Pt 2

In the crystal of the title vanilline derivative, 2C15H15NO4·H2O, the secondary amine mol-ecule is accompanied by half equivalent of water. The mol-ecule is non-planar, with torsion angle Car-yl-CH2-NH-Car-yl of -83.9 (2)°. In the crystal, the system of O-H⋯O hydrogen bonds, including bridging water mol-ecules residing on crystallographic twofold axes, results in a two-dimensional layered structure. Within the layers, t ...[more]

PMID: 30800443

Similar Datasets

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

Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde.

Project description:The non-symmetric title mol-ecule, C32H34N2O5, is based on a tetra-substituted ethyl-enedi-amine backbone. The mol-ecular structure consists of three hy-droxy-benzyl groups and one 2-hy-droxy-5-methyl-benzaldehyde group bonded to the N atoms of the di-amine unit. The ethyl-enedi-amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy-droxy-5-methyl-benzaldehyde group, an intra-molecular S(6) O-H?O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra-molecular S(6) O-H?N hydrogen bond. The third phenol group is involved in a bifurcated intra-molecular hydrogen bond with graph-set notation S(6) for O-H?N and O-H?O intra-molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra-molecular hydrogen bond and also acts as donor in an inter-molecular hydrogen bond, which connects inversion-related mol-ecules into dimers with R 4 (4)(8) ring motifs.

| S-EPMC4257411 | biostudies-literature

2-Eth-oxy-6-({2-[(3-eth-oxy-2-hy-droxy-benzyl-idene)amino]-benz-yl}imino-meth-yl)phenol.

Project description:The title compound, C(25)H(26)N(2)O(4), exists in an E conformation with respect to each azomethine link. The two phenol-substituted benzene rings are twisted away from the plane of the diimine benzene ring by dihedral angles of 27.25 (5) and 56.67 (5)°. The mol-ecular structure is stabilized by intra-molecular O-H⋯N hydrogen bonds.

| S-EPMC3414937 | biostudies-literature

4-[1-(4-Hy-droxy-3-meth-oxy-benz-yl)-1H-benzimidazol-2-yl]-2-meth-oxy-phenol.

Project description:In the title mol-ecule, C(22)H(20)N(2)O(4), the dihedral angles between the benzimidazole ring system and the benzene rings are 44.26 (2) and 82.91 (2)°. Intra-molecular O-H⋯O hydrogen bonds occur. In the crystal, O-H⋯N and O-H⋯O hydrogen bonds connect the mol-ecules into a two-dimension network parallel to (10[Formula: see text]) and weak inter-molecular C-H⋯O hydrogen bonds complete the formation of a three-dimensional network.

| S-EPMC3247474 | biostudies-literature

3-Hy-droxy-1-(4-meth-oxy-benz-yl)piperidin-2-one.

Project description:The title compound, C13H17NO3, adopts a conformation in which the aromatic ring and the mean plane of the piperidine ring are almost perpendicular to each other [dihedral angle = 79.25?(6)°]. The presence of the carbonyl group alters the conformation of the piperidine ring from a chair to a twisted half-chair conformation. In the crystal, pairs of strong O-H?O hydrogen bonds link the mol-ecules into inversion dimers. Weak C-H?O inter-actions extend the hydrogen-bonding network into three dimensions.

| S-EPMC3588348 | biostudies-literature

2-{[(2-Hy-droxy-3,5-dimethyl-benz-yl)(meth-yl)amino]-meth-yl}-4,6-dimethyl-phenol.

Project description:In the title compound, C(19)H(25)NO(2), the dihedral angle between the benzene rings is 53.15?(8)°. One of the -OH groups forms an intra-molecular O-H?N link, generating an S(6) ring. The other -OH group forms an inter-molecular O-H?N hydrogen bond in the crystal, generating centrosymmetric R(2) (2)(20) loops.

| S-EPMC3379400 | biostudies-literature

(E)-3-[(2-Hy-droxy-3-meth-oxy-benzyl-idene)amino]-benzoic acid.

Project description:In the title compound, C(15)H(13)NO(4), the dihedral angle between the substituted benzene rings is 9.9?(8)°. Part of the mol-ecule (the salicylaldimine segment) is disordered over two sets of sites, with a refined site-occupancy ratio of 0.550?(14):0.450?(14). Intra-molecular O-H?N hydrogen bonds form S(6) ring motifs. In the crystal, pairs of O-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers with R(2) (2)(8) ring motifs. The crystal packing also features C-H?? inter-actions.

| S-EPMC3344025 | biostudies-literature

2-Hy-droxy-N-(4-meth-oxy-benz-yl)-4-nitro-anilinium chloride.

Project description:The crystal structure of the title compound, C(14)H(15)N(2)O(4) (+)·Cl(-), can be described as being composed of layers containing both cations and anions that are staggered along [010]. Two types of the hydrogen bonds are observed, viz. cation-anion and cation-cation. The chloride anions are acceptors of the strong hydrogen bonds donated by the secondary amine and the hy-droxy groups. The packing is also stabilized by weak C-H?O inter-molecular hydrogen bonds. An intra-molecular N-H?O inter-action also occurs.

| S-EPMC3213600 | biostudies-literature

Crystal structure of 4-(2-hy-droxy-3-meth-oxy-benzyl-amino)-benzoic acid di-methyl-formamide monosolvate monohydrate.

Project description:The title compound, C15H15NO4·C3H7NO·H2O, a secondary amine mol-ecule, is accompanied by one equivalent of water and one equivalent of di-methyl-formamide (DMF) as solvents. The mol-ecule is non-planar, with a Car-yl-CH2-NH-Car-yl torsion angle of -66.3 (3)°. In the crystal, O-H⋯O and N-H⋯O hydrogen-bonding inter-actions between the amine mol-ecules and the two types of solvent mol-ecule result in the formation of a layered structure extending parallel to (010).

| S-EPMC6505596 | biostudies-literature

Methyl 2-(2-{[(benz-yloxy)carbon-yl]amino}-propan-2-yl)-5-hy-droxy-6-meth-oxy-pyrimidine-4-carboxyl-ate.

Project description:In the title compound, C(18)H(21)N(3)O(6), the dihedral angle between the two aromatic rings is 61.1?(1)°. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds. An intra-molecular O-H?O hydrogen bonds is also present.

| S-EPMC3120492 | 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