Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-7-(Pyren-1-yl)hept-6-enoic acid.

ABSTRACT: The title compound, C(23)H(20)O(2), is a precursor of a pyrene-based supra-molecular element for non-covalent attachment to a carbon nanotube. The asymmetric unit contains three independent mol-ecules. The carb-oxy-lic acid group in each of these mol-ecules serves as an inter-molecular hydrogen-bond donor and acceptor, generating the commonly observed double O-H⋯O hydrogen-bond motif in an eight-membered ring. Weaker C-H⋯O, π-π [centroid-centroid distance = 3.968 (4) Å] and C-H⋯π inter-actions are also found in the crystal structure.

SUBMITTER: Valkonen A

PROVIDER: S-EPMC3007086 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-7-(Pyren-1-yl)hept-6-enoic acid.

Valkonen Arto A Lahtinen Tanja T Rissanen Kari K

Acta crystallographica. Section E, Structure reports online 20100626 Pt 7

The title compound, C(23)H(20)O(2), is a precursor of a pyrene-based supra-molecular element for non-covalent attachment to a carbon nanotube. The asymmetric unit contains three independent mol-ecules. The carb-oxy-lic acid group in each of these mol-ecules serves as an inter-molecular hydrogen-bond donor and acceptor, generating the commonly observed double O-H⋯O hydrogen-bond motif in an eight-membered ring. Weaker C-H⋯O, π-π [centroid-centroid distance = 3.968 (4) Å] and C-H⋯π inter-actions a ...[more]

PMID: 21588039

Similar Datasets

2-Methyl-6-(4,4,10,13,14-penta-methyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetra-deca-hydro-1H-cyclo-penta-[a]phenanthren-17-yl)hept-2-enoic acid.

Project description:In the title compound, C(30)H(46)O(3), an isolation product of Pistacia integerima Stewart, the five-membered ring is nearly in the envelope form. A 6-carb-oxy-hept-5-en-2-yl group is attached to the five-membered ring. An S(6) ring motif is formed due to intra-molecular C-H⋯O hydrogen bonding. In the crystal, inter-molecular O-H⋯O hydrogen bonds form carboxyl-ate dimers with R(2) (2)(8) ring motifs.

| S-EPMC3052128 | biostudies-literature

(Z)-3-(Benzyl-carbamo-yl)prop-2-enoic acid.

Project description:The title compound, C(11)H(11)NO(3), was synthesized by the reaction of maleic andydride and phenyl-methanamine. The mol-ecular conformation is stabilized by by an intra-molecular O-H⋯O hydrogen bond. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds, forming a chain along the b axis.

| S-EPMC3052078 | biostudies-literature

(2Z)-4-[(2-Hy-droxy-phen-yl)carbamo-yl]prop-2-enoic acid.

Project description:In the title compound, C(10)H(9)NO(4), the 2-hy-droxy-anilinic and the 4-oxobut-2-enoic acid groups are almost planar, with r.m.s. deviations of 0.0086 and 0.0262 Å, respectively. The dihedral angle between the two groups is 6.65 (1)°. Intra-molecular N-H⋯O, C-H⋯O and O-H⋯O hydrogen bonds form S(5), S(6) and S(7) ring motifs. In the crystal, the mol-ecules are dimerized due to C-H⋯O and O-H⋯O inter-molecular hydrogen bonds, with R(2) (2)(8) ring motifs. The dimers are inter-linked into polymeric chains along [010] with R(4) (3)(13) ring motifs by C-H⋯O, N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3011684 | biostudies-literature

(Z)-3-[(2-Fluoro-anilino)carbon-yl]prop-2-enoic acid.

Project description:In the title mol-ecule, C(10)H(8)FNO(3), the dihedral angle between the fluoro-phenyl group and the essentially planar [within 0.064 (3) Å] COC=CCOOH unit, which has a Z configuration, is 19.99 (14)°. There is an intra-molecular O-H⋯O bond in the mol-ecule involving the acid -OH group and the adjacent carbonyl O atom. In the crystal, inter-molecular N-H⋯O bonds lead to the formation of polymer chains propagating along [011].

| S-EPMC3051683 | biostudies-literature

(E)-3-(4-Chloro-phen-yl)-2-phenyl-prop-2-enoic acid.

Project description:In the title mol-ecule, C(15)H(11)ClO(2), the mean planes of the benzene and phenyl rings are inclined at 69.06 (11)° with respect to each other. The crystal structure is stablized by strong inter-molecular O-H⋯O hydrogen bonds between the acid groups of pairs of mol-ecules related by inversion centers.

| S-EPMC2969502 | biostudies-literature

(2E,4E,6E)-3-Methyl-7-(pyren-1-yl)octa-2,4,6-trienoic acid.

Project description:The title compound, C(25)H(20)O(2), was synthesized by a Wittig reaction between triphen-yl[1-(pyren-1-yl)eth-yl]phospho-nium bromide and ethyl (2E,4E)-3-methyl-6-oxohexa-2,4-dienoate, in the presence of n-butyl lithium, followed by saponification. It was obtained pure in the all-trans configuration following crystallization from ethyl acetate. The asymmetric unit contains two independent mol-ecules (A and B), which are arranged almost parallel to each other within the crystal structure. The triene chain is not coplanar with the pyrene ring system, forming dihedral angles of 52.8 (1) and 42.2 (1)° for mol-ecules A and B, respectively. Inter-molecular hydrogen bonds between the carboxyl groups of the mol-ecules link them into centrosymmetric pairs, AA and BB, each with the R(2) (2)(8) graph-set motif.

| S-EPMC2970380 | biostudies-literature

3-Meth-oxy-2-[2-({[6-(trifluoro-meth-yl)pyridin-2-yl]-oxy}meth-yl)phen-yl]prop-2-enoic acid.

Project description:The title mol-ecule, C(17)H(14)F(3)NO(4), consists of two nearly planar fragments, viz. the 2-benzyl-oxypyridine (r.m.s. deviation 0.016 Å) and (E)-3-meth-oxy-prop2-enoic (r.m.s. deviation 0.004 Å) units, which form a dihedral angle of 84.19 (7)°. In the crystal, pairs of O-H⋯O hydrogen bonds link mol-ecules into dimers that are further connected by C-H⋯O and C-H⋯F inter-actions into (001) layers. In addition, π-π stacking inter-actions are observed within a layer between the pyridine and benzene rings [centroid-centroid distance = 3.768 (2) Å]. The F atoms of the trifluoro-methyl group are disordered over two sets of sites in a 0.53 (4):0.47 (4) ratio.

| S-EPMC3515258 | biostudies-literature

N,N-Dimethyl-4-(pyren-1-yl)aniline.

Project description:In the title compound, C24H19N, the di-methyl-amino group is inclined to the benzene ring by 2.81 (9)°. Their mean plane makes a dihedral angle of 64.12 (2)° with the mean plane of the pyrene ring system [r.m.s. deviation = 0.031 (1) Å]. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, which connect neighbouring mol-ecules into columns along the c axis.

| S-EPMC3914066 | biostudies-literature

Bicyclo-[2.2.1]hept-7-yl p-bromo-benzoate.

Project description:The title compound, C(14)H(15)BrO(2), contains a sterically unencumbered norbornyl group. The dihedral angle between the plane of the carboxyl-ate group and the mean plane of the adjacent benzene ring is 5.3 (2)°. The dihedral angle between the plane of the carboxyl-ate group and the norbornyl methano C-O bond is 4.5 (1)°, the methano C atom deviating by 0.141 (2) Å from this plane. In the crystal, mol-ecules pack as pairs of enanti-omers, with a distance of 3.747 (1) Å between the centroids of nearest parallel benzene rings.

| S-EPMC3515191 | biostudies-literature

Crystal structure of (E)-hex-2-enoic acid.

Project description:The crystal structure of the title compound, C6H10O2, an α,β-unsaturated carb-oxy-lic acid, displays carb-oxy-lic acid inversion dimers linked by pairs of O-H⋯O hydrogen bonds. The packing is characterized by layers of acid dimers. All the non-H atoms of the (E)-hex-2-enoic acid mol-ecule lie almost in the same plane (r.m.s. deviation for the non-H atoms = 0.018 Å).

| S-EPMC4420068 | 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