Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-[(E)-1-(Benzyl-oxyimino)eth-yl]-2-oxo-2H-chromen-7-yl acetate.

ABSTRACT: The title compound, C(20)H(17)NO(5), was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyl-oxy-amine. The mol-ecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N-O-C plane of the oxime unit are 35.83?(6), 35.8?(2) and 69.99?(15)°, respectively. In the crystal, a two-dimensional supra-molecular network is assembled through weak inter-molecular C-H?O hydrogen-bonding inter-actions.

SUBMITTER: Wang H

PROVIDER: S-EPMC2983746 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-[(E)-1-(Benzyl-oxyimino)eth-yl]-2-oxo-2H-chromen-7-yl acetate.

Wang Hui H Xu Su-Hua SH Zeng Zhuo Z Zhang Yong-Hong YH

Acta crystallographica. Section E, Structure reports online 20100203 Pt 3

The title compound, C(20)H(17)NO(5), was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyl-oxy-amine. The mol-ecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N-O-C plane of the oxime unit are 35.83 (6), 35.8 (2) and 69.99 (15)°, respectively. In the crystal, a two-dimensional supra-molecular network is assembled through weak inter-molecular C-H⋯O hydrogen-bonding inte ...[more]

PMID: 21580286

Similar Datasets

Ethyl 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026 Å) forms a dihedral angle of 81.71 (6)° with the mean plane of ethyl 2-hy-droxy-acetate moiety (r.m.s deviation = 0.034 Å). In the crystal, C-H⋯O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.

| S-EPMC3629532 | biostudies-literature

Dimethyl-ammonium 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title salt, C(2)H(8)N(+)·C(11)H(7)O(5) (-), the acetate group is twisted out of the plane of the coumarin ring system with a C-O-C-C torsion angle of 76.3?(2)°. In the crystal, N-H?O hydrogen bonds link the cations and anions into chains propagating in [100].

| S-EPMC3089341 | biostudies-literature

8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl acetate.

Project description:In the title compound, C(14)H(12)O(5), the benzopyran-2-one ring system is approximately planar [maximum deviation = 0.018 (1) Å]; the mean plane is oriented at dihedral angles of 52.26 (11) and 72.92 (7)°, respectively, to the acetyl and acet-oxy groups. In the crystal, π-π stacking is observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.6774 (17) Å. Inter-molecular weak C-H⋯O hydrogen bonding, and C=O⋯C=O [O⋯C = 3.058 (3) Å] and C=O⋯π [O⋯centroid = 3.328 (2) Å] inter-actions occur in the crystal structure.

| S-EPMC3239025 | 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

2-Oxo-2H-chromen-4-yl propionate.

Project description:In the title compound, C12H10O4, the atoms of the 2-oxo-2H-chromene ring system and the non-H atoms of the 4-substituent all lie on a crystallographic mirror plane. The mol-ecular structure exhibits an intra-molecular C-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol-ecules form R 3 (2)(12) trimeric units via C-H⋯O inter-actions which propagate into layers parallel to the ac plane. These layers are linked by weak C-H⋯O inter-actions along the [010] direction, generating a three-dimensional network.

| S-EPMC3770394 | biostudies-literature

Crystal structure of (tert-butyl-carbamo-yl)(4-chloro-2-oxo-2H-chromen-3-yl)methyl acetate.

Project description:In the title compound, C17H18ClNO5, which was synthesized by reacting 4-chloro-3-formyl-coumarin, acetic acid and tert-butyl isocyanide, the acetamido side chain is convoluted with ring-to-side chain C-C-C-C, C-C-C-N and C-C-N-C torsion angles of -123.30?(14), -135.73?(12) and 176.10?(12)°, respectively. In the crystal, N-H?O and weak C-H?O hydrogen bonds are present, which together with ?-? coumarin-ring inter-actions [ring centroid separations = 3.4582?(8) and 3.6421?(9)?Å], give rise to a layered structure lying parallel to (001).

| S-EPMC4719945 | biostudies-literature

Crystal structure of methyl 2-(7-hy-droxy-2-oxo-2H-chromen-4-yl)acetate.

Project description:In the title coumarin derivative, C12H10O5, the fused ring system is almost planar (r.m.s deviation = 0.016 Å). The Car-C-C=O torsion angle of the side chain is -8.4 (2)° In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, generating C(8) chains propagating in the [100] direction. The chains are cross-linked by weak C-H⋯O inter-actions, thereby generating undulating (001) sheets.

| S-EPMC4555392 | biostudies-literature

4-Hy-droxy-3-[(4-hy-droxy-6,7-dimethyl-2-oxo-2H-chromen-3-yl)(4-oxo-4H-chromen-3-yl)meth-yl]-6,7-dimethyl-2H-chromen-2-one.

Project description:In the title compound, C(32)H(24)O(8), the mol-ecular structure is disordered over two positions with refined site occupancies of 0.8746?(10) and 0.1254?(10). The mean plane of the three chromeno rings make dihedral angles with each other of 65.12?(4), 62.91?(4) and 59.70?(4)° in the major occupancy component and 59.1?(3), 66.1?(3) and 58.8?(3)° in the minor component. Intra-molecular O-H?O hydrogen bonds stabil-ize the mol-ecular structure and the crystal structure is stabilized by weak C-H?? and ?-? inter-actions [centroid-centroid distances 3.496?(6)-3.672?(7)?Å].

| S-EPMC3009289 | biostudies-literature

2-Oxo-2H-chromen-4-yl 4-methyl-benzoate.

Project description:The asymmetric unit of the title compound, C17H12O4, consists of two independent mol-ecules. The chromen-2-one ring and the 4-methyl-benzoate side chain are inclined to one another at a dihedral angle of 64.79 (10)° in one mol-ecule and 88.3 (1)° in the other. In the crystal, mol-ecules form R 2 (2)(8) centrosymmetric dimers via C-H⋯O hydrogen bonds. These dimers are stacked by C-H⋯O hydrogen bonds, resulting in R 2 (2)(18) and R 3 (2)(16) ring motifs. π-π stacking inter-actions between two parallel chromen-2-one rings, with centroid-centroid distances of 3.743 (1) and 3.771 (1) Å, are also present.

| S-EPMC3770361 | biostudies-literature

3-[(E)-1-(Benzyl-oxyimino)-eth-yl]-7-(3-methyl-but-2-en-yloxy)-2H-chromen-2-one.

Project description:In the title compound, C(23)H(23)NO(4), the dihedral angle beween the chromen-2-one ring system and the benzene ring is 69.73?(10)° and the mol-ecule adopts an E conformation with respect to the C=N double bond. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds occur, generating R(2) (2)(12) loops.

| S-EPMC3120403 | 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