Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one.

ABSTRACT: The title chromene, C(14)H(16)O(4), was isolated from the stems of Polyalthia plagioneura Diels. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H?O inter-actions, generating [010] chains.

SUBMITTER: Liu B

PROVIDER: S-EPMC2979646 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one.

Liu Bingjing B Chen Guangying G Cen Changchun C Song Xinming X Han Changri C

Acta crystallographica. Section E, Structure reports online 20100522 Pt 6

The title chromene, C(14)H(16)O(4), was isolated from the stems of Polyalthia plagioneura Diels. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, generating [010] chains. ...[more]

PMID: 21579514

Similar Datasets

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 ?-? inter-actions [3.443?(2)?Å].

| S-EPMC2961715 | 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

(E)-3-(4-Chloro-phen-yl)-1-(5-hy-droxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(17)ClO(3), each having an E configuration about the -C=C- bond. The dihedral angles between the two benzene rings in the two mol-ecules are 7.17 (11) and 9.82 (11)°. In both mol-ecules, the hy-droxy group is involved in an intra-molecular O-H⋯O hydrogen bond.

| S-EPMC3274975 | biostudies-literature

(E)-1-(5-Hy-droxy-2,2-dimethyl-2H-chromen-6-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(23)H(24)O(6), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angles between the benzopyran ring and the ?,?-unsaturated ketone unit and between the ?,?-unsaturated ketone group and the benzene ring are 9.4?(10) and 12.96?(13)°, respectively, in mol-ecule A and 1.40?(17) and 4.44?(17)°, respectively, in mol-ecule B. The two meth-oxy groups at the meta positions of the benzene ring are close to being coplanar with the ring [C-O-C-C = 6.2?(3) and -1.4?(3)° in mol-ecule A and -4.2?(4) and 3.7?(3)° in mol-ecule B], whereas the third meth-oxy group, at the para position, is (+)-anti-clinal with respect to the benzene ring [C-O-C-C = 81.7?(3)°] in mol-ecule A and is (-)-synclinal with respect to the benzene ring [C-O-C-C = -103.2?(3)°] in mol-ecule B. In both independent mol-ecules, the hy-droxy group is involved in an intra-molecular O-H?O hydrogen bond.

| S-EPMC3089353 | biostudies-literature

Crystal structure of 3-(2,2-di-bromo-acet-yl)-4-hy-droxy-2H-chromen-2-one.

Project description:The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid. The hy-droxyl group in involved in an intra-molecular O-H?O hydrogen bond. In the crystal, ?-? inter-actions between the rings of the bicycle [inter-centroid distances = 3.498?(2) and 3.539?(2)?Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H?O hydrogen bonds further link these stacks into layers parallel to the ab plane.

| S-EPMC4384588 | biostudies-literature

5-Meth-oxy-2,2-dimethyl-6-[(2E)-2-methyl-but-2-eno-yl]-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-one (calophyllolide).

Project description:The title compound, C(26)H(24)O(5), was isolated from calophyllum inophyllum seeds. In the mol-ecule, the phenyl and 2-methyl-but-2-enoyl groups are almost orthogonal to the chromene fragment [C-C-C-C torsion angles = 81.4?(3) and -90.1?(2)°, respectively]. In the crystal packing, centrosymmetrically related mol-ecules are linked by C-H?O contacts into dimers, which are connected via further C-H?O inter-actions into a double chain along [010].

| S-EPMC2979159 | biostudies-literature

7-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-oxy]-4-methyl-2H-chromen-2-one.

Project description:The title compound, C(15)H(17)O(6)P, was obtained from a reaction of 4-methyl-7-hy-droxy-coumarin and 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane 2-oxide. There are two mol-ecules in the asymmetric unit in which the benzopyran ring system is almost planar [r.m.s. deviation for each molecule = 0.003?Å]. In the crystal, C-H?O hydrogen bonds and ?-? stacking inter-actions [with centroid-centroid distances of 3.743?(3) and 3.727?(3)?Å] link the two mol-ecules. The dioxaphospho-rinane ring adopts a chair conformation in both asymmetric molecules.

| S-EPMC3379479 | 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

(E)-Dimethyl 2-(6-benzoyl-7-hydr-oxy-4-methoxy-carbonyl-2-oxo-2H-chromen-8-yl)but-2-enedioate.

Project description:The mol-ecule of the title compound, C(24)H(18)O(10), a previously unknown coumarin derivative, contains methoxy-carbonyl, 2-butenedioate and benzoyl groups aligned at angles of 28.04?(2), 76.89?(3) and 42.48?(13)°, respectively, to the plane of the coumarin ring system. Intra-molecular O-H?O hydrogen bonding between hydr-oxy and carbonyl groups and weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The two carbon atoms and attached H atom of the ethylene bond are disordered over two positions, with site occupancy factors of ca 0.9 and 0.1.

| S-EPMC2962127 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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