Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-N'-(2,4,5-Trimethoxy-benzyl-idene)isonicotinohydrazide dihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(16)H(17)N(3)O(4)·2H(2)O, contains one Schiff base mol-ecule and two water mol-ecules. The Schiff base mol-ecule exists in an E configuration with respect to the C=N double bond and is essentially planar, the dihedral angle between the benzene and pyridine rings being 5.48?(8)°. The three meth-oxy groups are also coplanar with the benzene ring [C-O-C-C torsion angles = 3.9?(2), 178.51?(15) and 0.8?(2)?Å]. In the crystal structure, the water mol-ecules link the mol-ecules into a three-dimensional network via inter-molecular N-H?O, O-H?O, O-H?N and C-H?O hydrogen bonds.

SUBMITTER: Naveenkumar HS

PROVIDER: S-EPMC2979138 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-N'-(2,4,5-Trimethoxy-benzyl-idene)isonicotinohydrazide dihydrate.

Naveenkumar H S HS Sadikun Amirin A Ibrahim Pazilah P Yeap Chin Sing CS Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20100430 Pt 5

The asymmetric unit of the title compound, C(16)H(17)N(3)O(4)·2H(2)O, contains one Schiff base mol-ecule and two water mol-ecules. The Schiff base mol-ecule exists in an E configuration with respect to the C=N double bond and is essentially planar, the dihedral angle between the benzene and pyridine rings being 5.48 (8)°. The three meth-oxy groups are also coplanar with the benzene ring [C-O-C-C torsion angles = 3.9 (2), 178.51 (15) and 0.8 (2) Å]. In the crystal structure, the water mol-ecules ...[more]

PMID: 21579256

Similar Datasets

(E)-N'-(2,3,4-Trimethoxy-benzyl-idene)isonicotinohydrazide.

Project description:In the title compound, C(16)H(17)N(3)O(4), the mol-ecule exists in an E configuration with respect to the C=N double bond. The mol-ecule is not planar, the dihedral angle between the pyridine and benzene rings being 71.67?(8)°. In the crystal structure, mol-ecules are linked into chains along the b axis by bifurcated N-H?O and C-H?O hydrogen bonds. These chains are linked into a three-dimensional network by C-H?O and C-H?? inter-actions.

| S-EPMC2979288 | biostudies-literature

(E)-N'-(2,3,4-Trihy-droxy-benzyl-idene)-isonicotinohydrazide dihydrate.

Project description:In the title isoniazid derivative, C(13)H(11)N(3)O(4)·2H(2)O, the Schiff base mol-ecule exists in an E configuration with respect to the acyclic C=N bond. An intra-molecular O-H?N hydrogen bond forms a six-membered ring, producing an S(6) ring motif. The essentially planar pyridine ring [maximum deviation = 0.0119?(8)?Å] is inclined at a dihedral angle of 7.30?(4)° with respect to the benzene ring. In the crystal, inter-molecular O-H?N, O-H?O, N-H?O and C-H?O hydrogen bonds link the mol-ecules into two-dimensional arrays lying parallel to the (10) plane. These arrays are further inter-connected into a three-dimensional extended network via O-H?O and C-H?O hydrogen bonds. A weak inter-molecular ?-? inter-action [centroid-to-centroid distance = 3.5627?(5)?Å] is also observed.

| S-EPMC3009032 | biostudies-literature

(2E,6E)-2,6-Bis(2,4,5-trimethoxy-benzyl-idene)cyclo-hexa-none.

Project description:In the title compound, C(26)H(30)O(7), one atom in the cyclo-hexa-none ring is disordered over two positions with a site-occupancy ratio of 0.871?(6):0.129?(6). The dihedral angles formed between the mean plane through the six C atoms of the major component of the cyclo-hexa-none ring and two benzene rings are 35.09?(10) and 34.21?(10)°; the corresponding angles for the minor component are 20.1?(2) and 19.5?(2)°. Both the major and minor disordered components of the cyclo-hexa-none ring adopt half-boat conformations. In the crystal packing, inter-molecular C-H?O hydrogen bonds connect the mol-ecules into a three-dimensional network.

| S-EPMC2983730 | biostudies-literature

(E)-N'-(2,4,5-Trifluorobenzyl-idene)isonicotinohydrazide monohydrate.

Project description:In the Schiff base mol-ecule of the title compound, C(13)H(8)F(3)N(3)O·H(2)O, the benzene ring and the pyridine ring are nearly coplanar, making a dihedral angle of 6.64?(7)°. The mol-ecule exists in an E configuration with respect to the C=N double bond. In the crystal structure, mol-ecules are linked via the water mol-ecules into two-dimensional planes parallel to the ab plane through inter-molecular N-H?O, O-H?O O-H?N and C-H?O hydrogen bonds.

| S-EPMC2983744 | biostudies-literature

N'-(2,3-Dihy-droxy-benzyl-idene)isonicotinohydrazide.

Project description:The title compound, C(13)H(11)N(3)O(3), crystallized with two independent mol-ecules in the asymmetric unit. One of the mol-ecules is twisted while the other is almost planar, with dihedral angles of 28.02?(6) and 2.42?(9)°, respectively, between the benzene and pyridine rings. Intra-molecular O-H?O and O-H?N hydrogen bonds are present in both mol-ecules. The two independent mol-ecules are linked by pairs of O-H?O hydrogen bonds. The crystal structure is further stabilized by inter-molecular N-H?N hydrogen bonds and C-H?N and C-H?O inter-actions.

| S-EPMC3011376 | biostudies-literature

(E)-N'-(2,4,6-Trimethyl-benzyl-idene)isonicotinohydrazide.

Project description:The title isoniazid derivative, C(16)H(17)N(3)O, exists in an E configuration with respect to the Schiff base C=N bond. The pyridine ring is essentially planar [maximum deviation = 0.009?(3)?Å]. The mean plane through the hydrazide unit forms dihedral angles of 38.38?(16) and 39.42?(16)°, respectively, with the pyridine and benzene rings. In the crystal structure, symmetry-related mol-ecules are linked via inter-molecular N-H?O hydrogen bonds into chains along [100]. The crystal structure is further stabilized by weak inter-molecular C-H?? inter-actions.

| S-EPMC2979577 | biostudies-literature

(E)-N'-(4-Isopropyl-benzyl-idene)isonicotinohydrazide monohydrate.

Project description:In the title compound, C(16)H(17)N(3)O·H(2)O, the isonicotinohydrazide mol-ecule adopts an E conformation about the central C=N double bond. The dihedral angle between the pyridine and the benzene rings is 54.56?(15)°. In the crystal, mol-ecules are connected via N-H?O, O-H?N and O-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3343969 | biostudies-literature

(E)-N'-(2,4,6-Trihydroxy-benzyl-idene)isonicotinohydrazide sesquihydrate.

Project description:In the title compound, C(13)H(11)N(3)O(4)·1.5H(2)O, the pyridine ring forms a dihedral angle of 1.50?(6)° with the benzene ring. An intra-molecular O-H?N hydrogen bond forms a six-membered ring with an S(6) ring motif. In the crystal structure, one water mol-ecule is disordered over two positions around an inversion centre with site-occupancy factors of 0.5. Inter-molecular O-H?N, O-H?O, N-H?O and C-H?O hydrogen bonds consolidate the structure into a three dimensional network. A ?-? stacking inter-action with a centroid-centroid distance of 3.5949?(7)?Å is also present.

| S-EPMC2979176 | biostudies-literature

N'-(2-Chloro-5-nitro-benzyl-idene)isonicotinohydrazide.

Project description:The title compound, C(13)H(9)ClN(4)O(3), was synthesized by the condensation reaction of 2-chloro-5-nitro-benzaldehyde with isonicotinohydrazide in a methanol solution. The mol-ecule of the compound displays a trans configuration with respect to the C=N and C-N bonds. The dihedral angle between the benzene and pyridine rings is 12.1?(2)°. In the crystal structure, adjacent mol-ecules are linked through inter-molecular N-H?O hydrogen bonds, forming dimers.

| S-EPMC2968476 | biostudies-literature

4-Chloro-N-(3,4,5-trimethoxy-benzyl-idene)aniline.

Project description:The title compound, C(16)H(16)ClNO(3), is a Schiff base displaying a trans configuration of the C=N double bond. In the crystal structure, inter-molecular C-H?N and bifurcated C-H?(O,O) hydrogen bonds are observed.

| S-EPMC2968176 | 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