Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,7,8-Trimethyl-2H-chromen-2-one.

ABSTRACT: The mol-ecule of the title compound, C(12)H(12)O(2), is essentially planar, with a maximum deviation from the mean plane of all non-H atoms of 0.038 (1) Å for the methyl C atom in the 8-position. The crystal structure is characterized by anti-parallel π-π stacking along the c axis, with centroid-centroid distances as short as 3.866 (1) Å. In the crystal, C-H⋯O hydrogen bonds connect the mol-ecules across the stacks into ribbons in the a-axis direction.

SUBMITTER: Yang JX

PROVIDER: S-EPMC3343979 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2H-Chromen-4(3H)-one.

Project description:In the title compound, C(9)H(8)O(2), a benzo-annulated heterocyclic ketone, the non-aromatic six-membered ring adopts an E(2) conformation. In the crystal, C-H?O contacts connect the mol-ecules into double sheets perpendicular to the crystallographic a axis. The centroid-centroid distance for two ?-systems is 3.7699?(6)?Å.

| S-EPMC3089272 | biostudies-literature

3-Benzyl-2H-chromen-2-one.

Project description:The title compound, C(16)H(12)O(2), is a coumarin which was isolated from stones of the Chinese traditional medicine Clausena lansium. The pyrone ring is almost planar, with a mean deviation of 0.0135 (4) Å. The benzene ring (A) of the benzopyrone unit forms dihedral angles of 1.82 (5) and 72.86 (2)° with the pyrone ring and the substituent benzene ring, respectively. The crystal structure is stabilized by weak π-π stacking inter-actions, with a minimum centroid-centroid distance between benzene rings of 3.6761 (7) Å.

| S-EPMC3344613 | biostudies-literature

6-Meth-oxy-4-methyl-2H-chromen-2-one.

Project description:The whole mol-ecule of the title coumarin derivative, C(11)H(10)O(3), is approximately planar, with a maximum deviation of 0.116 (3) Å from the least-squares plane defined by all non-H atoms. In the crystal, adjacent mol-ecules are linked into chains along [011] via inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3050409 | biostudies-literature

4-Bromo-methyl-6-meth-oxy-2H-chromen-2-one.

Project description:The structure of the title coumarin derivative, C(11)H(9)BrO(3), is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3009337 | biostudies-literature

7-Hy-droxy-6-meth-oxy-2H-chromen-2-one.

Project description:The title compound, C(10)H(8)O(4), is one of the coumarins existing in Morinda citrifolia L (Noni). The chromenone ring system is approximately planar with a maximum deviation of 0.0208?(14)?Å. The meth-oxy group does not deviate from this plane [C-O-C-C torsion angle = -1.5?(3)°], indicating that the whole mol-ecule is almost planar. In the crystal packing, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains. These are further connected by C-H?O hydrogen bonds.

| S-EPMC3007346 | biostudies-literature

2-(4-Fluoro-phen-yl)-2H-chromen-4(3H)-one.

Project description:In the crystal structure of the title compound, C(15)H(11)FO(2), mol-ecules form inversion dimers through pairs of weak C-H⋯O hydrogen bonds. Dimers oriented in parallel, linked by C-H⋯π contacts, are arranged in columns along the b axis. The fluoro-phenyl ring and the benzene ring of the 2H-chromen-4(3H)-one unit are inclined to one another by 70.41 (16)°. They are respectively parallel in a given column or almost perpendicular [oriented at an angle of 87.8 (1)°] in neighbouring (inversely oriented) columns, forming a herringbone pattern.

| S-EPMC3274947 | biostudies-literature

4-Bromo-methyl-6-tert-butyl-2H-chromen-2-one.

Project description:In the crystal structure of the title compound, C14H15BrO2, weak C-H⋯O inter-actions link the mol-ecules into zigzag chains extending along the c-axis direction. These chains are further assembled into (100) layers via π-π stacking inter-actions between inversion-related chromenone fragments [inter-planar distance = 3.376 (2) Å].

| S-EPMC3772487 | 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

3-Acetyl-4-hy-droxy-6,7-dimethyl-2H-chromen-2-one.

Project description:In the title coumarin derivative, C(13)H(12)O(4), the 2H-chromene ring system is essentially planar [maximum deviation = 0.047?(1)?Å]. An intra-molecular hydrogen bond is observed between the hy-droxy and the ketonic O atoms. In the crystal, pairs of inter-molecular C-H?O hydrogen bonds link inversion-related mol-ecules into dimers. Additional inter-molecular C-H?O hydrogen bonds further inter-connect these dimers into two-dimensional arrays incorporating R(2) (2)(9) ring motifs.

| S-EPMC3011552 | biostudies-literature

3,6-Dibromo-7-ethyl-amino-4-methyl-2H-chromen-2-one.

Project description:In title compound, C(12)H(11)Br(2)NO(2), the coumarin ring system is almost planar, the two rings being inclined to one another by 1.40?(15)°. There are two short intra-molecular inter-actions (N-H?Br and C-H?Br) involving the Br atoms. In the crystal, mol-ecules stack along the a-axis direction via ?-? inter-actions; the centroid-centroid distances vary from 3.6484?(19) to 3.7942?(19)?Å.

| S-EPMC3344057 | 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