Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Nitro-2-{[(tricyclo-[3.3.1.1(3,7)]decan-1-yl)iminium-yl]meth-yl}phenolate.

ABSTRACT: The title compound, C(17)H(20)N(2)O(3), is a Schiff base, which is found as a zwitterion in the solid state. The geometry around the iminium N atom indicates sp(2)-hybridization. The zwitterion shows a strong intra-molecular N-H?O hydrogen-bond inter-action between the iminium N atom and the phenolate O atom.

SUBMITTER: Ha K

PROVIDER: S-EPMC3344155 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Nitro-2-{[(tricyclo-[3.3.1.1(3,7)]decan-1-yl)iminium-yl]meth-yl}phenolate.

Ha Kwang K

Acta crystallographica. Section E, Structure reports online 20120328 Pt 4

The title compound, C(17)H(20)N(2)O(3), is a Schiff base, which is found as a zwitterion in the solid state. The geometry around the iminium N atom indicates sp(2)-hybridization. The zwitterion shows a strong intra-molecular N-H⋯O hydrogen-bond inter-action between the iminium N atom and the phenolate O atom. ...[more]

PMID: 22606158

Similar Datasets

4,8,9,10-Tetra-kis(4-fluoro-phen-yl)-1,3-diaza-tricyclo-[3.3.1.1]decan-6-one.

Project description:In the title compound, C(32)H(24)F(4)N(2)O, all four six-membered rings that constitute the diaza-adamantanone cage adopt chair conformations. Two of the four fluoro-phenyl substituents occupy axial positions and the other two occupy equatorial positions relative to their respective C(5)N rings of the adamantane framework. The crystal structure is stabilized by C-H?O inter-actions, generating a C(5) chain along the a axis.

| S-EPMC2969218 | biostudies-literature

(E)-4-Hy-droxy-2-{[(2-phenyl-eth-yl)iminium-yl]meth-yl}phenolate.

Project description:The title Schiff base compound, C(15)H(15)NO(2), crystallized as the iminium-phenolate zwitterion. The H atom is localized on the imine N atom, forming a strong intra-molecular hydrogen bond with the phenolate O atom, and giving rise to an S(6) ring motif. The mol-ecule has an E conformation about the C=N bond. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains propagating along [010]. There are also C-H⋯O inter-actions present.

| S-EPMC3393892 | biostudies-literature

(3aRS,4SR,7RS,7aSR)-2-(Tricyclo-[3.3.1.1]decan-1-yl)-4,5,6,7-tetra-hydro-4,7-epoxy-isoindoline-1,3-dione.

Project description:The title compound, C(18)H(23)NO(3), the adamantane derivative of norcantharidin, which is itself derived from cantharidin, crystallized with three independent mol-ecules in the asymmetric unit. In the crystal, mol-ecules are linked by inter-molecular C-H?O inter-actions, leading to the formation of a supra-molecular two-dimensional network.

| S-EPMC2979399 | biostudies-literature

Triaqua-bis-{2-meth-oxy-6-[(phenyl-iminium-yl)meth-yl]phenolate-?O}manganese(II) dinitrate.

Project description:The crystal structure of the title compound, [Mn(C(14)H(13)NO(2))(2)(H(2)O)(3)](NO(3))(2), is comprised of two Schiff base 2-meth-oxy-6-(N-phenyl-carboximido-yl)phenol (HL) ligands and three coordinated water mol-ecules. The Mn(II) ion lies on a twofold axis that bis-ects one water O atom. The coordination sphere of the five-coordinate Mn atom is completed by the two monodentate HL ligands and three coordinated water mol-ecules binding through their O atoms, affording a distorted tetra-gonal-pyramidal geometry. In the phenolate ligands, the hy-droxy H atom transfers to the imine N atom. This H atom is also involved in an intra-molecular N-H?O hydrogen bond that imposes a nearly planar conformation on each ligand, with dihedral angles of 2.78?(3) and 2.43?(5)° between the aromatic rings of each ligand. In the crystal, mol-ecules are linked by inter-molecular O-H?O hydrogen bonds.

| S-EPMC3120327 | biostudies-literature

Crystal structure of 2-{(E)-[(2-hy-droxy-phen-yl)iminium-yl]meth-yl}-4-methyl-phenolate.

Project description:The title compound, C14H13NO2, exists as a zwitterion in the solid state, with the H atom of the phenol group transferred to the imine N atom. The dihedral angle between the planes of the benzene rings is 10.13?(9)°. Intra-molecular N-H?O hydrogen bond generate S(6) and S(5) loops. In the crystal, mol-ecules are connected by O-H?O hydrogen bonds, generating C(9) chains propagating in the [010] direction.

| S-EPMC4420074 | biostudies-literature

5-Hy-droxy-2-{(E)-[(3-nitro-phen-yl)iminio]meth-yl}phenolate.

Project description:The title compound, C(13)H(10)N(2)O(4), crystallized as the zwitterionic tautomer. As a result, the phenolate C-O(-) bond [1.296?(2)?Å] is shorter than a normal Csp(2)-O(H) bond, and the azomethine C=N bond [1.314?(2)?Å] is longer than a normal C=N double bond. The mol-ecule is nearly planar, the mean plane of the nitro-substituted benzene ring forming dihedral angles of 9.83?(7) and 8.45?(9)° with the other benzene ring and with the nitro group, respectively. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond. In the crystal, strong O-H?O hydrogen bonds link the mol-ecules into double-stranded chains along the b-axis direction. Within the chains there are ?-? interactions involving the benzene rings of adjacent molecules [centroid-centroid distance = 3.669?(1)?Å]. The chains are linked via C-H?O hydrogen bonds, forming R(2) (1)(6), R(2) (1)(7) and R(2) (2)(10) ring motifs.

| S-EPMC3435650 | biostudies-literature

2-{(E)-[(4-Methyl-phen-yl)imino]-meth-yl}-4-nitro-phenol-2-{(E)-[(4-methyl-phen-yl)iminio]meth-yl}-4-nitro-phenolate (0.60/0.40).

Project description:The crystal of the title compound, 0.6C(14)H(12)N(2)O(3)·0.4C(14)H(12)N(2)O(3), contains a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60?(4):0.40?(4) ratio. The former generates an S(6) loop via an intra-molecular O-H?N hydrogen bond and the latter generates an S(6) loop via an N-H?O hydro-gren bond. The aromatic rings are oriented at a dihedral angle of 42.52?(10)°. In the crystal, C-H?? inter-actions occur and aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.7106?(12) and 3.9177?(13)?Å] consolidate the packing.

| S-EPMC3200654 | biostudies-literature

N-(2-Hydroxy-ethyl)-N-(tricyclo-[3.3.1.1]dec-2-yl)benzamide.

Project description:The title adamantane derivative, C(19)H(25)NO(2), was synthesized as part of a study into potential anti-tuberculosis agents. The adamantane skeleton displays shorter than normal C-C bond lengths ranging between 1.5230?(15) and 1.5329?(16)?Å. The structure displays O-H?O hydrogen bonding and an inter-digitated layered packing structure with distinct hydro-philic and hydro-phobic regions.

| S-EPMC2961498 | biostudies-literature

2,4-Dibromo-6-[(E)-({3-[(E)-(3,5-dibromo-2-oxidobenzyl-idene)aza-nium-yl]-2,2-dimethyl-prop-yl}iminium-yl)meth-yl]phenolate.

Project description:In the title mol-ecule, C(19)H(18)Br(4)N(2)O(2), the dihedral angle between the benzene rings is 73.9?(2)°. Two intra-molecular N-H?O hydrogen bonds make S(6) ring motifs. In the crystal, mol-ecules are linked via C-H?O inter-actions, forming chains propagating along the a-axis directon. A short C?Br [3.401?(5)?Å] contact is present in the crystal structure, which is further stabilized by a ?-? inter-action [centroid-centroid distance = 3.739?(3)?Å].

| S-EPMC3275012 | biostudies-literature

Crystal structure of 2-{[(E)-(4-anilinophen-yl)iminium-yl]meth-yl}-5-(di-ethyl-amino)-phenolate.

Project description:The title compound, C23H25N3O, crystallized with one single mol-ecule in the asymmetric unit and is present in the zwitterionic form. There is an intra-molecular N-H?O hydrogen bond in the mol-ecule with the phenol ring being inclined to the central benzene ring by 20.67?(14)°. The terminal amino-phenyl ring forms a dihedral angle of 54.21?(14)° with the central benzene ring. The two outer aromatic rings are inclined to one another by 74.54?(14)°. In the crystal, the mol-ecules are connected by N-H?O hydrogen bonds, with adjacent molecules related by a 21 screw axis, generating -A-B-A-B- zigzag chains extending along [010]. The chains are linked via C-H?? and ?-? inter-actions [with a centroid-centroid distance of 3.444?(3)?Å] between the benzene ring and the imino group of symmetry-related mol-ecules, forming slabs lying parallel to (100).

| S-EPMC4719807 | biostudies-other

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