Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-[(E)-(Benzyl-iminiumyl)meth-yl]-6,8-di-chloro-2H-chromen-4-olate.

ABSTRACT: In the title compound, C17H13Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. Thus, there is a intra-molecular O?H-N, rather than O-H?N, hydrogen bond, which forms a six-membered ring.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC3793730 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-[(E)-(Benzyl-iminiumyl)meth-yl]-6,8-di-chloro-2H-chromen-4-olate.

Ishikawa Yoshinobu Y Motohashi Yuya Y

Acta crystallographica. Section E, Structure reports online 20130710 Pt 8

In the title compound, C17H13Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. Thus, there is a intra-molecular O⋯H-N, rather than O-H⋯N, hydrogen bond, which forms a six-membered ring. ...[more]

PMID: 24109317

Similar Datasets

(E)-6,8-Di-chloro-3-{[(naphthalen-1-ylmeth-yl)iminiumyl]meth-yl}-2H-chromen-4-olate.

Project description:In the title compound, C21H15Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. Thus, there is formation of a six-membered ring via an intra-molecular O⋯H-N, rather than O-H⋯N, hydrogen bond in the mol-ecule. The dihedral angle between the naphthalene ring system and the benzene ring of the 2H-chromen system is 87.41 (4)°. In the crystal, the mol-ecules are packed through N-H⋯O, π-π [centroid-centroid distances = 3.744 (3) and 3.780 (3) Å], C-Cl⋯π [Cl⋯centroid = 3.261 (3) Å], C-H⋯π and C-H⋯O inter-actions.

| S-EPMC3793731 | biostudies-literature

(E)-3-{[([1,1'-Biphen-yl]-3-ylmeth-yl)iminium-yl]meth-yl}-6,8-di-chloro-2H-chromen-4-olate.

Project description:In the crystal of the title compound, C23H17Cl2NO2, the H atom of the -OH group is transferred to the N atom of the imine, forming a zwitterion. This results in a six-membered intra-molecular O?H-N hydrogen-bonded ring, rather than that formed with an O-H?N hydrogen bond. The dihedral angle between the rings of the biphenyl unit is 13.88?(10)°. In the crystal, mol-ecules are linked by N-H?O and C-H?O inter-actions.

| S-EPMC3884411 | biostudies-literature

3-Hydroxy-meth-yl-6,8-dimeth-oxy-2H-chromen-2-one.

Project description:The asymmetric unit of the title compound, C(12)H(12)O(5), contains four independent mol-ecules. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into one-dimensional infinite chains. They are arranged in a nearly parallel fashion along the b axis and stabilized by π-π inter-actions [3.443 (2) Å].

| S-EPMC2961715 | biostudies-literature

6,8-Di-tert-butyl-3-(4-nitro-phen-yl)-2H-chromen-2-one.

Project description:The title compound, C(23)H(25)NO(4), was synthesized by the reaction of 2-(4-nitro-phen-yl)acetonitrile and 3,5-di-tert-butyl-2-hydroxy-benzaldehyde. The dihedral angle formed by the benzene ring and the mean plane through the benzopyran-one ring system is 35.57?(5)°. The nitro group is almost coplanar with the attached benzene ring [dihedral angle = 5.19?(15)°]. The crystal packing is stabilized by an inter-molecular C-H?O hydrogen-bond inter-action.

| S-EPMC2979825 | biostudies-other

Ethyl (4-{[(di-ethyl-carbamo-thio-yl)sulfan-yl]meth-yl}-2-oxo-2H-chromen-7-yl)carbamate.

Project description:In the title compound, C18H22N2O4S2, the 2H-chromene ring system is essentially planar (r.m.s. deviation = 0.012 Å). The mol-ecular conformation is stabilized by a C-H⋯O hydrogen bond. In the crystal, N-H⋯S and C-H⋯O hydrogen bonds occur, the former enclosing an R (2) 2(22) ring motif, and lead to the formation of a two-dimensional slab-like network lying parallel to (10-1). π-π inter-actions are observed between inversion-related aromatic rings [shortest centroid-centroid distance = 3.6300 (11) Å].

| S-EPMC3998360 | biostudies-literature

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl di-ethyl-carbamodi-thio-ate.

Project description:In the title compound, C15H16ClNO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.023?(2)?Å. In the crystal, C-H?O hydrogen bonds give R 2 (1)(7) motifs, which generate [100] chains. C-H?? and ?-? inter-actions between chromene moieties [shortest ring centroid-centroid distance = 3.6199?(13)?Å] consolidate the packing.

| S-EPMC3884430 | biostudies-literature

Crystal structure of 2-chloro-1-(6-fluoro-3,4-di-hydro-2H-chromen-2-yl)ethanone.

Project description:In the title mol-ecule, C11H10ClFO2, the benzene ring, the F atom and the O atom of the di-hydro-pyran ring are essentially coplanar, with an r.m.s. deviation of 0.007?Å. The di-hydro-pyran ring is in a half-chair conformation. In the crystal, mol-ecules are linked by pairs of weak C-H?? hydrogen bonds, forming inversion dimers.

| S-EPMC4257220 | biostudies-literature

(E)-6-Bromo-3-{2-[2-(4-chloro-benzyl-idene)hydrazin-yl]thia-zol-5-yl}-2H-chromen-2-one.

Project description:In the title compound, C(19)H(11)N(3)O(2)SClBr, the chromene ring system and the thia-zole ring are each approximately planar, with maximum deviations of 0.033 (3) Å and 0.006 (3) Å, respectively. The mol-ecule adopts an E configuration about the central C=N double bond. The central thia-zole ring makes dihedral angles of 9.06 (14)° and 12.07 (11)° with the chloro-substituted phenyl ring and the chromene ring, respectively. The mol-ecular structure features a short C-H⋯O contact, which generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds, which link the mol-ecules into chains along the b axis. π-π stacking inter-actions [centroid-centroid distance = 3.4813 (15) Å] are also present.

| S-EPMC3099884 | biostudies-literature

4-Hy-droxy-3-[(4-hy-droxy-2-oxo-2H-3-chromen-yl)(3-thien-yl)meth-yl]-2H-chromen-2-one.

Project description:The whole mol-ecule of the title compound, C(23)H(14)O(6)S, is disordered over two sets of sites with refined occupancies of 0.8733?(12):0.1267?(12). The dihedral angle between the mean planes through the chromene ring systems is 56.31?(5) and 55.2?(3)° for the major and minor components, respectively. In both components, a pair of intra-molecular O-H?O inter-actions generate rings of S(8) graph-set motif. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions, forming chains along the b axis. The structure is further stabilized by ?-? inter-actions with centroid-centroid distances of 3.594?(2) and 3.608?(5)?Å.

| S-EPMC3089123 | biostudies-literature

8-[(1E)-1-(2-Aminophenyl-iminio)eth-yl]-2-oxo-2H-chromen-7-olate.

Project description:The title Schiff base, C(17)H(14)N(2)O(3), exists as an NH tautomer with the H atom of the phenol group transferred to the imine N atom. The iminium H atom is involved in a strong intra-molecular N(+)-H?O(-) hydrogen bond to the phenolate O atom, forming an S(6) motif. In the crystal structure, N-H?O hydrogen bonds form a C(9) chain parallel to [100] and a C(11) chain parallel to [010], while C-H?O hydrogen bonds form a C(11) chain parallel to [010]. The combination of N-H?O and C-H?O hydrogen bonds generates R(4) (3)(30) rings parallel to the ab plane.

| S-EPMC3006678 | 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