Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-3-(9-Anthr-yl)-1-(2-thien-yl)prop-2-en-1-one.

ABSTRACT: There are two crystallographically independent mol-ecules in the asymmetric unit of the title heteroaryl chalcone, C(21)H(14)OS: the dihedral angle between the thio-phene and anthracene rings is 75.07?(17)° in one mol-ecule and 76.32?(17)° in the other. The crystal structure is consolidated by short C?O [3.348?(5)-3.394?(5)?Å], C?S [3.607?(5)-3.666?(5)?Å] and S?O [2.926?(3)?Å] contacts, as well as by C-H?? and ?-? inter-actions [Cg?Cg = 3.745?(3)?Å].

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969873 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(Z)-3-(9-Anthr-yl)-1-(2-thien-yl)prop-2-en-1-one.

Fun Hoong-Kun HK Suwunwong Thitipone T Boonnak Nawong N Chantrapromma Suchada S

Acta crystallographica. Section E, Structure reports online 20090815 Pt 9

There are two crystallographically independent mol-ecules in the asymmetric unit of the title heteroaryl chalcone, C(21)H(14)OS: the dihedral angle between the thio-phene and anthracene rings is 75.07 (17)° in one mol-ecule and 76.32 (17)° in the other. The crystal structure is consolidated by short C⋯O [3.348 (5)-3.394 (5) Å], C⋯S [3.607 (5)-3.666 (5) Å] and S⋯O [2.926 (3) Å] contacts, as well as by C-H⋯π and π-π inter-actions [Cg⋯Cg = 3.745 (3) Å]. ...[more]

PMID: 21577575

Similar Datasets

(E)-3-Dimethyl-amino-1-(2-thien-yl)prop-2-en-1-one.

Project description:The mol-ecular skeleton of the title mol-ecule, C(9)H(11)NOS, is essentially planar: the thio-phene ring is inclined to the mean plane of the rest non-H atoms by 2.92?(3)°. The crystal packing exhibits no significantly short inter-molecular contacts.

| S-EPMC2977183 | biostudies-literature

(E)-1-(2-Thien-yl)-3-(2,4,5-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(16)H(16)O(4)S, the enone fragment, thio-phene ring and benzene ring are individually essentially planar. The thio-phene ring is disordered over two sites, corresponding to a rotation of approximately 180° about the single C-C bond to which it is attached. The approximate ratio of occupancies for the major and minor components is 0.872?(2):0.128?(2). The major component of the thio-phene ring and the benzene ring are twisted from each other by 13.92?(19)°. An intra-molecular C-H?O hydrogen bond generates an S(5)S(5) ring motif. The crystal structure is stabilized by inter-molecular C-H?O hydrogen-bonding inter-actions. In addition, a ?-? stacking inter-action, with a centroid-centroid distance of 3.852?(2)?Å, and short S?O [2.9378?(12)?Å] and O?O [2.5811?(16)?Å] contacts are observed.

| S-EPMC2962137 | biostudies-literature

(E)-3-(2,4-Dichloro-phen-yl)-1-(2-thien-yl)prop-2-en-1-one.

Project description:In the title chalcone derivative, C(13)H(8)Cl(2)OS, the prop-2-en-1-one unit and the thio-phene and 2,4-dichloro-phenyl rings are each essentially planar. The inter-planar angle between the thio-phene and 2,4-dichloro-phenyl rings is 19.87?(6)°. Weak intra-molecular C-H?O and C-H?Cl inter-actions involving the prop-2-en-1-one unit generate an S(5)S(5) ring motif. In the crystal structure, mol-ecules are linked into head-to-tail zigzag chains along the a axis and adjacent chains are cross-linked. These cross-linked chains are arranged into sheets parallel to the ab plane. The crystal structure is stabilized by weak C-H?O, C-H?Cl and C-H?? inter-actions. A ?-? inter-action was also observed with a centroid-centroid distance of 3.6845?(6)?Å.

| S-EPMC2960483 | biostudies-literature

(E)-3-(3,4-Dimethoxy-phen-yl)-1-(2-thien-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(14)O(3)S, has two symmetry-independent mol-ecules in the asymmetric unit with almost identical geometry. The dihedral angle between the benzene and thio-phene rings is 1.61?(11)° in one mol-ecule and 7.21?(11)° in the other. In both mol-ecules, C-H?O hydrogen bonds generate rings of graph-set motif S(5). The crystal structure is stabilized by C-H?O hydrogen bonds, C-H?? inter-actions and ?-? inter-actions involving the benzene and thio-phene rings, with centroid-centroid distances of 3.5249?(13) and 3.6057?(13)?Å.

| S-EPMC2962071 | biostudies-literature

(2E)-1-(4-Amino-phen-yl)-3-(2-thien-yl)prop-2-en-1-one ethanol hemisolvate.

Project description:In the title compound, C(13)H(11)NOS·0.5C(2)H(6)O, the chalcone derivative is close to planar, the dihedral angle between the thio-phene and 4-amino-phenyl rings being 3.1?(2)°. The thio-phene ring is disordered over two orientations with occupancies of 0.842?(3) and 0.158?(3). In the crystal structure, mol-ecules are linked into chains along the b axis by N-H?O hydrogen bonds. The chains are crosslinked via N-H?? inter-actions involving the thio-phene ring. The ethanol solvent mol-ecule is also disordered over two positions, each with an occupancy of 0.25.

| S-EPMC2970323 | biostudies-literature

(E)-1-(2,5-Dichloro-3-thien-yl)-3-(3,4-dimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(12)Cl(2)O(3)S, the prop-2-en-1-one (enone) fragment is almost planar [C-C-C-O = 2.2?(4)°] and it subtends dihedral angles of 11.9?(2) and 11.0?(2)° with the thio-phene and benzene rings, respectively. The dihedral angle between the aromatic rings is 3.47?(16)°. In the crystal, weak C-H?O and C-H?Cl inter-actions link the mol-ecules, leading to R(2) (2)(14), R(2) (2)(24) and C(11) supra-molecular motifs occurring within the three-dimensional network. Weak aromatic ?-? stacking [centroid-centroid separations = 3.6823?(15) and 3.8722?(15)?Å] may also help to consolidate the packing.

| S-EPMC2983303 | biostudies-literature

(E)-1-(2,5-Dichloro-3-thien-yl)-3-[4-(dimethyl-amino)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(15)H(13)Cl(2)NOS, the benzene and thio-phene rings make a dihedral angle of 10.8?(1)°. The dimethyl-amino substituent and the ?,?-unsaturated carbonyl group are almost coplanar with respect to the aromatic ring, forming dihedral angles of 4.73?(3)° and 5.0?(2)°, respectively. In the crystal structure, mol-ecules are connected into two-dimensional layers by weak C-H?Cl hydrogen bonds and C-Cl?O [Cl?O = 3.073?(2)?Å] inter-actions. These layers are stacked with short C(meth-yl)-H?? contacts betweeen the layers.

| S-EPMC2979294 | biostudies-literature

(E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(20)O(4)S, the thio-phene and benzene rings are oriented at a dihedral angle of 10.83?(11)°. The central chain makes dihedral angles of 1.86?(13) and 9.25?(12)° with the benzene and thio-phene rings, respectively. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O inter-actions. ?-? inter-actions are also observed between the benzene rings with a centroid-centroid distance of 3.6832?(12)?Å. The slippage between the benzene rings is 0.956?Å.

| S-EPMC3007317 | biostudies-literature

(2E)-3-[4-(Dimethyl-amino)-phen-yl]-1-(2,5-dimethyl-3-thien-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(19)NOS, contains two independent mol-ecules which differ in the dihedral angles between the five- and six-membered rings [12.52?(10) and 4.63?(11)°]. Weak inter-molecular C-H?O hydrogen bonds link the two independent mol-ecules into pseudocentrosymmetric dimers. In one mol-ecule, the O atom of the carbonyl group is disordered over two positions in a 0.699?(4):0.301?(4) ratio.

| S-EPMC3008074 | biostudies-literature

(E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(14)O(2)S, the dihedral angle between the aromatic rings is 8.46 -(8)°. The central enone group is planar (r.m.s. deviation = 0.0267 Å) and is oriented at a dihedral angle of 1.20 (9)° with respect to the benzene ring and at 8.27 (9)° with respect to the thio-phene group. In the crystal, the mol-ecules are linked into polymeric chains extending along the b axis due to inter-molecular O-H⋯O hydrogen bonding. An S(6) ring motif is formed due to a short intra-molecular C-H⋯O contact. C-H⋯π inter-actions involving a methyl group of the 2,5-dimethyl-thienyl group and the benzene ring are present. π-π inter-actions between the centroids of the benzene and heterocyclic rings [3.7691 (9) Å] also occur.

| S-EPMC3007990 | 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